816-39-7 (1,3-二溴丙酮,1,3-Dibromoacetone, Technical Grade)

CAS号:
816-39-7
中文名称:
1,3-二溴丙酮
英文名称:
1,3-Dibromoacetone, Technical Grade
分子式:
C3H4Br2O
分子量:
215.871259689331

1,3-二溴丙酮(816-39-7)名称与标识符

名称

中文别名:
1,3-二溴丙酮;1,3-二溴-2-丙酮;1,3-二溴***;1,3-二溴乙酮;
英文别名:
1,3-Dibromopropan-2-one;1,3-Dibromoacetone, Technical Grade;1,3-Dibromo-2-propanone;1,3-Dibromoacetone;816-39-7;NSC 249810;2-Propanone,3-dibromo-;SY009041;1,3-Dibromoacetone, tech;1,3-Dibromo-propan-2-one;DTXSID1061156;NS00038144;bromomethyl ketone;EN300-92186;A9T6SLA83G;MFCD00013540;1,3-dibromacetone;NSC249810;GEO-00967;SCHEMBL228965;FT-0666475;AS-18890;C3H4Br2O;CS-W020932;2-Propanone, 1,3-dibromo-;A20840;UNII-A9T6SLA83G;NSC-249810;AM85919;EINECS 212-430-8;Bis(bromomethyl) ketone;1,3-dibromopropanone;bromomethylketone;FT-0606625;AKOS005206860;1,3-Dibromo-2-propanone (ACI);DB-056547;

标识符

MDL:
MFCD00013540
InChIKey:
LQQKDSXCDXHLLF-UHFFFAOYSA-N
Inchi:
1S/C3H4Br2O/c4-1-3(6)2-5/h1-2H2
SMILES:
O=C(CBr)CBr
BRN:
1740389

1,3-二溴丙酮(816-39-7)物化性质

实验特性

  • LogP : 1.34530
  • PSA : 17.07000
  • 折射率 : 1.549
  • 沸点 : 95 ºC (p=20 torr)
  • 熔点 : 25-30°C
  • 闪点 : 97-98°C/21mm
  • 溶解度 : Soluble in acetone, chloroform, dichloromethane and methanol.
  • 颜色与性状 : 未确定
  • 溶解性 : 未确定
  • 敏感性 : Moisture Sensitive
  • 密度 : 2.12

计算特性

  • 精确分子量 : 213.86300
  • 氢键供体数量 : 0
  • 氢键受体数量 : 1
  • 可旋转化学键数量 : 2
  • 同位素质量 : 213.863
  • 重原子数量 : 6
  • 复杂度 : 46.8
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 1.5
  • 互变异构体数量 : 2
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 17.1A^2

1,3-二溴丙酮(816-39-7)安全信息

1,3-二溴丙酮(816-39-7)国际标准相关数据

EINECS:
212-430-8

1,3-二溴丙酮(816-39-7)海关数据

海关编码:
2914700090
海关数据:

中国海关编码:

2914700090

概述:

2914700090 其他酮及醌的卤化、磺化衍生物(包括硝化和亚硝化衍生物). 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:5.5% 普通关税:30.0%

申报要素:

品名, 成分含量, 用途, 丙酮报明包装

Summary:

HS: 2914700090 halogenated, sulphonated, nitrated or nitrosated derivatives of ketones and quinones, whether or not with other oxygen function Tax rebate rate:9.0% Supervision conditions:none VAT:17.0% MFN tariff:5.5% General tariff:30.0%

1,3-二溴丙酮(816-39-7)推荐厂家 更多厂家(46)

1,3-二溴丙酮(816-39-7)合成路线

合成路线:1 步
反应条件:
参考文献:
Synthesis of α,β-unsaturated epoxy ketones utilizing a bifunctional sulfonium/phosphonium ylide
Eskandari, Roozbeh; et al, Chemical Communications (Cambridge, 2021, 57(58), 7136-7139
合成路线:1 步
反应条件:
参考文献:
Two new amphiphilic catalysts for ester hydrolysis
Menger, F. M.; et al, Journal of Organic Chemistry, 1987, 52(15), 3451-2
合成路线:1 步
反应条件:
参考文献:
Highly sensitive profiling assay of acidic plant hormones using a novel mass probe by capillary electrophoresis-time of flight-mass spectrometry
Chen, Ming-Luan; et al, Journal of Chromatography B: Analytical Technologies in the Biomedical and Life Sciences, 2011, 879(13-14), 938-944
合成路线:1 步
反应条件:
参考文献:
Use of isotope mass probes for metabolic analysis of the jasmonate biosynthetic pathway
Huang, Yun-Qing; et al, Analyst (Cambridge, 2011, 136(7), 1515-1522
合成路线:1 步
反应条件:
参考文献:
Use of isotope differential derivatization for simultaneous determination of thiols and oxidized thiols by liquid chromatography tandem mass spectrometry
Huang, Yun-Qing; et al, Analytical Biochemistry, 2011, 416(2), 159-166
合成路线:1 步
反应条件:
参考文献:
Expeditious syntheses to pharmochemicals 1,3-dihydroxyacetone, 1,3-dichloro-, 1,3-dibromo- and 1,3-diiodoacetone from glycerol 1,3-dichlorohydrin using homogenous and heterogenous medium
da Silva, Fernanda Priscila N. R.; et al, Journal of the Brazilian Chemical Society, 2020, 31(8), 1725-1731
合成路线:1 步
反应条件:
参考文献:
Bio-derived nanosilica-anchored Cu(II)-organoselenium complex as an efficient retrievable catalyst for alcohol oxidation
Gogoi, Rajjyoti ; et al, Applied Organometallic Chemistry, 2021, 35(12),
合成路线:1 步
反应条件:
参考文献:
Method of obtaining 1,3-dibromoacetone
, USSR, , ,
合成路线:1 步
反应条件:
参考文献:
Synthesis of a Bis-thio-acetone (BTA) Analogue of the Lysine Isopeptide Bond and its Application to Investigate the Effects of Ubiquitination and SUMOylation on α-Synuclein Aggregation and Toxicity
Lewis, Yuka E.; et al, ACS Chemical Biology, 2016, 11(4), 931-942
合成路线:1 步
反应条件:
参考文献:
Novel haloperoxidase substrates. Alkynes and cyclopropanes
Geigert, John; et al, Journal of Biological Chemistry, 1983, 258(4), 2273-7
合成路线:1 步
反应条件:
参考文献:
Silyl- and germylcyclopropanones
Zaitseva, G. S.; et al, Zhurnal Obshchei Khimii, 1981, 51(10), 2252-66
合成路线:1 步
参考文献:
Hydrobromic acid
Mills, John E., e-EROS Encyclopedia of Reagents for Organic Synthesis, 2001, 1, 1-6
合成路线:1 步
反应条件:
参考文献:
Hydrobromic Acid
Mills, John E., e-EROS Encyclopedia of Reagents for Organic Synthesis, 2001, ,
合成路线:2 步
反应条件:
参考文献:
Highly sensitive profiling assay of acidic plant hormones using a novel mass probe by capillary electrophoresis-time of flight-mass spectrometry
Chen, Ming-Luan; et al, Journal of Chromatography B: Analytical Technologies in the Biomedical and Life Sciences, 2011, 879(13-14), 938-944
合成路线:2 步
反应条件:
参考文献:
Use of isotope mass probes for metabolic analysis of the jasmonate biosynthetic pathway
Huang, Yun-Qing; et al, Analyst (Cambridge, 2011, 136(7), 1515-1522
合成路线:2 步
反应条件:
参考文献:
Use of isotope differential derivatization for simultaneous determination of thiols and oxidized thiols by liquid chromatography tandem mass spectrometry
Huang, Yun-Qing; et al, Analytical Biochemistry, 2011, 416(2), 159-166
合成路线:2 步
反应条件:
参考文献:
Expeditious syntheses to pharmochemicals 1,3-dihydroxyacetone, 1,3-dichloro-, 1,3-dibromo- and 1,3-diiodoacetone from glycerol 1,3-dichlorohydrin using homogenous and heterogenous medium
da Silva, Fernanda Priscila N. R.; et al, Journal of the Brazilian Chemical Society, 2020, 31(8), 1725-1731
合成路线:3 步
反应条件:
参考文献:
Expeditious syntheses to pharmochemicals 1,3-dihydroxyacetone, 1,3-dichloro-, 1,3-dibromo- and 1,3-diiodoacetone from glycerol 1,3-dichlorohydrin using homogenous and heterogenous medium
da Silva, Fernanda Priscila N. R.; et al, Journal of the Brazilian Chemical Society, 2020, 31(8), 1725-1731
合成路线:1 步
反应条件:
参考文献:
Selective monobromination of ketones by bis(dimethylacetamide)hydrogen tribromide
Rodygin, M. Yu.; et al, Zhurnal Organicheskoi Khimii, 1994, 30(6), 827-32
合成路线:2 步
反应条件:
参考文献:
Selective monobromination of ketones by bis(dimethylacetamide)hydrogen tribromide
Rodygin, M. Yu.; et al, Zhurnal Organicheskoi Khimii, 1994, 30(6), 827-32
合成路线:1 步
反应条件:
参考文献:
Halogenation of aldehydes and ketones by selenium(IV) oxyhalides generated in-situ from selenium dioxide and halotrimethylsilanes
Lee, Jong Gun; et al, Bulletin of the Korean Chemical Society, 1995, 16(4), 349-55
合成路线:1 步
反应条件:
参考文献:
Oxybromination catalyzed by the heteropolyanion compound H5PMo10V2O40 in an organic medium: selective para-bromination of phenol
Neumann, Ronny; et al, Journal of the Chemical Society, 1988, (19), 1285-7
合成路线:1 步
反应条件:
参考文献:
Reaction of sulfur tetrafluoride with 1,3-dihaloacetones. Fluoroalkylation of benzene as evidence of participation of fluorocarbocations in the reaction
Wielgat, J.; et al, Journal of Fluorine Chemistry, 1987, 35(4), 643-52
合成路线:1 步
反应条件:
参考文献:
Halogenated ketones and aldehydes and their use as reactants for other products
, European Patent Organization, , ,
合成路线:1 步
反应条件:
参考文献:
Halogenated ketones and aldehydes and their use as reactants for other products
, European Patent Organization, , ,

1,3-二溴丙酮(816-39-7)相关文献

1,3-二溴丙酮(816-39-7) MSDS

基础信息

Name:1 3-Dibromo-2-Propanone Material Safety Data Sheet
Synonym:None
CAS:816-39-7
Section 1 - Chemical Product ? MSDS Name:1 3-Dibromo-2-Propanone Material Safety Data Sheet
Synonym:None

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS#Chemical NamecontentEINECS#
816-39-72-Propanone, 1,3-Dibromo-ca 100212-430-8
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
? EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation. The toxicological properties of this material have not been fully investigated.
Skin:
May cause skin irritation. The toxicological properties of this material have not been fully investigated.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

Section 4 - FIRST AID MEASURES
? Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:

Section 5 - FIRE FIGHTING MEASURES
? General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Use water spray to keep fire-exposed containers cool. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Containers may explode when heated.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Cool containers with flooding quantities of water until well after fire is out. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
? General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Avoid runoff into storm sewers and ditches which lead to waterways.
Clean up spills immediately, observing precautions in the Protective Equipment section. Absorb spill using an absorbent, non-combustible material such as earth, sand, or vermiculite. Do not use combustible materials such as sawdust. Provide ventilation.

Section 7 - HANDLING and STORAGE
? Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
? Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 816-39-7: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
?
Physical State: Liquid
Color: clear almost colorless
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 95 deg C @ 20.00mm Hg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C3H4Br2O
Molecular Weight: 215.87

Section 10 - STABILITY AND REACTIVITY
? Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, hydrogen bromide, bromine fumes.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
? RTECS#:
CAS# 816-39-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Propanone, 1,3-Dibromo- - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION
?

Section 13 - DISPOSAL CONSIDERATIONS
? Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION
?
IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

Section 15 - REGULATORY INFORMATION
?
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 816-39-7: No information available.
Canada
CAS# 816-39-7 is listed on Canada's NDSL List.
CAS# 816-39-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 816-39-7 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A