96994-73-9 (2-二甲基氨-6-氟苯甲腈,2-Dimethylamino-6-fluorobenzonitrile)

CAS号:
96994-73-9
中文名称:
2-二甲基氨-6-氟苯甲腈
英文名称:
2-Dimethylamino-6-fluorobenzonitrile
分子式:
C9H9FN2
分子量:
164.179565191269

2-二甲基氨-6-氟苯甲腈(96994-73-9)名称与标识符

名称

中文别名:
2-二甲基氨-6-氟苯甲腈;2-(二甲基氨基)-6-氟苯甲腈;
英文别名:
2-(Dimethylamino)-6-fluorobenzonitrile;2-Dimethylamino-6-fluorobenzonitrile;2-(Dimethylamino)-6-fluorobenzonitrile (ACI);DTXSID90371837;DB-057656;2-(dimethylamino)-6-fluoro-benzonitrile;96994-73-9;D81806;MFCD00052221;Benzonitrile,2-(dimethylamino)-6-fluoro-;FS-1075;2-(Dimethylamino)-6-fluorobenzonitrile, AldrichCPR;AKOS005256483;SCHEMBL2076283;

标识符

MDL:
MFCD00052221
InChIKey:
WWNKVUULRIWDJZ-UHFFFAOYSA-N
Inchi:
1S/C9H9FN2/c1-12(2)9-5-3-4-8(10)7(9)6-11/h3-5H,1-2H3
SMILES:
N#CC1C(N(C)C)=CC=CC=1F
BRN:
2718721

2-二甲基氨-6-氟苯甲腈(96994-73-9)物化性质

实验特性

  • LogP : 1.76338
  • PSA : 27.03000
  • 折射率 : 1.552
  • 沸点 : 65-70°C 0,5mm
  • 闪点 : 131-135°C/5mm
  • 颜色与性状 : 无色或黄色液体
  • 溶解性 : 不溶于水
  • 密度 : 1.13

计算特性

  • 精确分子量 : 164.07500
  • 氢键供体数量 : 0
  • 氢键受体数量 : 2
  • 可旋转化学键数量 : 1
  • 同位素质量 : 164.075
  • 重原子数量 : 12
  • 复杂度 : 194
  • 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) : 1.9
  • 互变异构体数量 : 无
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 27A^2

2-二甲基氨-6-氟苯甲腈(96994-73-9)安全信息

2-二甲基氨-6-氟苯甲腈(96994-73-9)海关数据

海关编码:
2926909090
海关数据:

中国海关编码:

2926909090

概述:

2926909090 其他腈基化合物. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:6.5% 普通关税:30.0%

申报要素:

品名, 成分含量, 用途

Summary:

HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

2-二甲基氨-6-氟苯甲腈(96994-73-9)合成路线

合成路线:1 步
反应条件:
参考文献:
Discovery and Optimization of 2,4-Diaminoquinazoline Derivatives as a New Class of Potent Dengue Virus Inhibitors
Chao, Bo; Tong, Xian-Kun; Tang, Wei; Li, De-Wen; He, Pei-Lan; et al, Journal of Medicinal Chemistry, 2012, 55(7), 3135-3143
合成路线:1 步
反应条件:
参考文献:
Synthesis and Biological Evaluation of New 1,2-Dihydro-4-hydroxy-2-oxo-3-quinolinecarboxamides for Treatment of Autoimmune Disorders: Structure-Activity Relationship
Joensson, Stig; Andersson, Gunnar; Fex, Tomas; Fristedt, Tomas; Hedlund, Gunnar; et al, Journal of Medicinal Chemistry, 2004, 47(8), 2075-2088
合成路线:1 步
参考文献:
The reaction of activated aryl and heteroaryl dihalides with HMPA. A regioselectivity study
Gupton, John T.; Wysong, Ernest; Norman, Bryan; Hertel, George; Idoux, John P., Synthetic Communications, 1985, 15(1), 43-52
合成路线:1 步
参考文献:
N-Phenyl-1,2-dihydro-1-methyl-2-oxoquinoline-3-carboxamide derivatives for the treatment of malignant tumors, particularly prostatic cancer
, World Intellectual Property Organization, , ,
合成路线:1 步
参考文献:
Direct synthesis of 2,4-diaminoquinazolines from 2-fluorobenzonitriles
Hynes, John B.; Pathak, Alpana; Panos, Constantina H.; Okeke, Claudia C., Journal of Heterocyclic Chemistry, 1988, 25(4), 1173-7

2-二甲基氨-6-氟苯甲腈(96994-73-9)上下游

2-二甲基氨-6-氟苯甲腈(96994-73-9) MSDS

基础信息

Name:2-(Dimethylamino)-6-fluorobenzonitrile 97% Material Safety Data Sheet
Synonym:
CAS:96994-73-9
Section 1 - Chemical Product ? MSDS Name:2-(Dimethylamino)-6-fluorobenzonitrile 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS#Chemical NamecontentEINECS#
96994-73-92-(Dimethylamino)-6-fluorobenzonitrile97%unlisted
Hazard Symbols: XN
Risk Phrases: 20/21/22 36/37/38

Section 3 - HAZARDS IDENTIFICATION
? EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. May cause respiratory tract irritation.
Chronic:
Not available.

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.
Ingestion:
Get medical aid. Wash mouth out with 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.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
? General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container.

Section 7 - HANDLING and STORAGE
? Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
? Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 96994-73-9: Personal Protective Equipment Eyes: Not available.
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: yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 94 - 96 deg C @0.6mmHg
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: C9H9FN2
Molecular Weight: 164

Section 10 - STABILITY AND REACTIVITY
? Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide, fluorine, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
? RTECS#:
CAS# 96994-73-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-(Dimethylamino)-6-fluorobenzonitrile - 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: NITRILES, LIQUID, TOXIC, N.O.S.*
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
IMO
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
RID/ADR
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing group: III

Section 15 - REGULATORY INFORMATION
?
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 96994-73-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 96994-73-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 96994-73-9 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A