80866-76-8 (3-甲基-2-硝基苄醇,3-Methyl-2-nitrobenzyl Alcohol)

CAS号:
80866-76-8
中文名称:
3-甲基-2-硝基苄醇
英文名称:
3-Methyl-2-nitrobenzyl Alcohol
分子式:
C8H9NO3
分子量:
167.161962270737

3-甲基-2-硝基苄醇(80866-76-8)名称与标识符

名称

中文别名:
3-甲基-2-硝基苄醇;3-甲基-2-硝基苯甲醇;
英文别名:
(3-Methyl-2-nitrophenyl)methanol;2-Nitro-3-methylbenzenemethanol;3-Methyl-2-nitrobenzyl alcohol;Benzenemethanol,3-methyl-2-nitro-;3-Methyl-2-nitrobenzenemethanol (ACI);2-Methyl-6-hydroxymethyl-1-nitrobenzene;3-Hydroxymethyl-2-nitrotoluene;DB-056468;EINECS 279-579-9;80866-76-8;E78168;SCHEMBL67211;3-Methyl-2-nitrobenzenemethanol;RD44XSC4ZG;MFCD00007182;Benzenemethanol, 3-methyl-2-nitro-;AKOS005255157;3-Methyl-2-nitrobenzylalcohol;W-200505;NS00038090;InChI=1/C8H9NO3/c1-6-3-2-4-7(5-10)8(6)9(11)12/h2-4,10H,5H2,1H;PS-10582;CS-0204692;GEO-01888;(3-Methyl-2-nitrophenyl)methanol #;3-Methyl-2-nitrobenzyl alcohol, 98%;DTXSID30230757;

标识符

MDL:
MFCD00007182
InChIKey:
NELPTBUSFQMYOB-UHFFFAOYSA-N
Inchi:
1S/C8H9NO3/c1-6-3-2-4-7(5-10)8(6)9(11)12/h2-4,10H,5H2,1H3
SMILES:
[O-][N+](C1C(CO)=CC=CC=1C)=O

3-甲基-2-硝基苄醇(80866-76-8)物化性质

实验特性

  • LogP : 1.91870
  • PSA : 66.05000
  • 折射率 : 1.5570 (estimate)
  • 沸点 : 295.73°C (rough estimate)
  • 熔点 : 48-50 °C (lit.)
  • 蒸气压 : 0.0±0.6 mmHg at 25°C
  • 闪点 : 华氏:235.4 °F
    摄氏:113 °C
  • 颜色与性状 : 无可用
  • 溶解性 : 无可用
  • 密度 : 1.2917 (rough estimate)

计算特性

  • 精确分子量 : 167.05800
  • 氢键供体数量 : 1
  • 氢键受体数量 : 3
  • 可旋转化学键数量 : 1
  • 同位素质量 : 167.058243
  • 重原子数量 : 12
  • 复杂度 : 166
  • 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) : 无
  • 互变异构体数量 : 无
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 66

3-甲基-2-硝基苄醇(80866-76-8)国际标准相关数据

EINECS:
279-579-9

3-甲基-2-硝基苄醇(80866-76-8)海关数据

海关编码:
2906299090
海关数据:

中国海关编码:

2906299090

概述:

2906299090 其他芳香醇. 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

Summary:

2906299090 other aromatic alcohols。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:5.5%。General tariff:30.0%

3-甲基-2-硝基苄醇(80866-76-8)合成路线

合成路线:1 步
反应条件:
参考文献:
Pendant Alkoxy Groups on N-Aryl Substitutions Drive the Efficiency of Imidazolylidene Catalysts for Homoenolate Annulation from Enal and Aldehyde
Kyan, Ryuji; et al, Angewandte Chemie, 2020, 59(43), 19031-19036
合成路线:1 步
反应条件:
参考文献:
Chemo-selective CuPcS catalyzed reduction and esterification of carboxylic acid analogs
Patel, Siddharth S.; et al, New Journal of Chemistry, 2023, 47(35), 16359-16367
合成路线:1 步
反应条件:
参考文献:
A programmable polymer library that enables the construction of stimuli-responsive nanocarriers containing logic gates
Zhang, Penghui ; et al, Nature Chemistry, 2020, 12(4), 381-390
合成路线:1 步
反应条件:
参考文献:
Enantioenriched 1,4-Benzoxazepines via Chiral Bronsted Acid-Catalyzed Enantioselective Desymmetrization of 3-Substituted Oxetanes
Nigrini, Martin; et al, Journal of Organic Chemistry, 2023, 88(24), 17024-17036
合成路线:1 步
反应条件:
参考文献:
Enabling CO Insertion into o-Nitrostyrenes beyond Reduction for Selective Access to Indolin-2-one and Dihydroquinolin-2-one Derivatives
Yang, Li; et al, ACS Catalysis, 2018, 8(11), 10340-10348
合成路线:1 步
反应条件:
参考文献:
Preparation and reaction of isomeric formyl-2,1-benzisoxazoles
Phillips, Brian T.; et al, Journal of Heterocyclic Chemistry, 1986, 23(3), 897-9

3-甲基-2-硝基苄醇(80866-76-8)相关文献

3-甲基-2-硝基苄醇(80866-76-8)参考资料

Reaxys RN:
PubChem CID:

3-甲基-2-硝基苄醇(80866-76-8) MSDS

基础信息

Name:3-Methyl-2-Nitrobenzyl Alcohol 98% Material Safety Data Sheet
Synonym:None Known
CAS:80866-76-8
Section 1 - Chemical Product ? MSDS Name:3-Methyl-2-Nitrobenzyl Alcohol 98% Material Safety Data Sheet
Synonym:None Known

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS#Chemical NamecontentEINECS#
80866-76-83-Methyl-2-Nitrobenzyl Alcohol98%279-579-9
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.
Skin:
May cause skin irritation.
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. Dusts at sufficient concentrations can form explosive mixtures with air. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
Use water spray to cool fire-exposed containers. Use agent most appropriate to extinguish fire.

Section 6 - ACCIDENTAL RELEASE MEASURES
? General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

Section 7 - HANDLING and STORAGE
? Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Keep container closed when not in use. 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:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use process enclosure, local exhaust ventilation, or other engineering controls to control airborne levels.
Exposure Limits CAS# 80866-76-8: 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 minimize contact with skin.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
?
Physical State: Powder
Color: slightly brown
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 42.00 - 47.00 deg C
Autoignition Temperature: Not available.
Flash Point: > 112 deg C (> 233.60 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C8H9NO3
Molecular Weight: 167.16

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

Section 11 - TOXICOLOGICAL INFORMATION
? RTECS#:
CAS# 80866-76-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-Methyl-2-Nitrobenzyl Alcohol - 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
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing group:

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.
WGK (Water Danger/Protection)
CAS# 80866-76-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 80866-76-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 80866-76-8 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A