1-(chloromethyl)-3-(trifluoromethyl)benzene

• ChemBase编号: 9303
• 分子式: C8H6ClF3
• 平均质量: 194.5814496
• 单一同位素质量: 194.01101253
• SMILES: c1cc(cc(c1)CCl)C(F)(F)F
• Canonical SMILES: ClCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C8H6ClF3/c9-5-6-2-1-3-7(4-6)8(10,11)12/h1-4H,5H2
• InChIKey: XGASTRVQNVVYIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(chloromethyl)-3-(trifluoromethyl)benzene
• IUPAC传统名: 1-(chloromethyl)-3-(trifluoromethyl)benzene
• 别名: 3-(三氟甲基)苄氯; α′-氯-α,α,α-三氟间二甲苯; 3-(氯甲基)三氟甲苯; 3-(三氟甲基)氯苄; 3-(Trifluoromethyl)benzyl chloride; 3-(Trifluoromethyl)benzyl chloride 98%; m-TRIFLUOROMETHYLBENZYL CHLORIDE; alpha'-Chloro-alpha,alpha,alpha-trifluoro-m-xylene; 1-(Chloromethyl)-3-(trifluoromethyl)benzene; α′-Chloro-α,α,α-trifluoro-m-xylene; 3-(Chloromethyl)benzotrifluoride; 3-(Trifluoromethyl)benzyl chloride

登记号

• CAS号: 705-29-3
• EC号: 211-884-4
• MDL号: MFCD00000908
• Beilstein号: 743242
• PubChem SID: 24850221; 160972610
• PubChem CID: 69716

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 3.4383364
• LogD (pH = 7.4): 3.4383364
• Log P: 3.4383364
• 摩尔折射率: 41.8986 cm^3
• 极化性: 15.219881 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 68-70°C/12mm; 68-70°C/12mm
• 闪点: 118.4 °F; 48 °C; 48°C; 74°C(165°F)
• 密度: 1.254; 1.254 g/ml; 1.254 g/mL at 25 °C(lit.)
• 折射率: 1.464; 1.4645; n20/D 1.464(lit.)

安全信息

• 保存注意事项: Corrosive/Flammable/Lachrymatory; LACHRYMATOR, CORROSIVE
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 易燃性(Flammable) (F)
• 联合国危险货物编号: 2920; UN3265
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2; III
• 危险公开号: 10-34; 34; R:10-34
• 安全公开号: 16-26-36/37/39-45; 26-36/37/39-45; S:16-27/28-36/37/39-46
• TSCA收录: true; 是
• GHS危险品标识: GHS02; GHS05
• GHS警示词: Danger
• GHS危险声明: H226-H314; H314-H318-H227
• GHS警示性声明: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P305 + P351 + P338-P310
• 个人保护装置: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2920 8/PG 2

产品相关信息

• 纯度: 97%; 98%
• 线性分子式: CF3C6H4CH2Cl

详细说明

MP Biomedicals - 05221564

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - PC7633F

Derivitising agent for detection of ethyleneurea by electron-capture G.C: J.Agric.Food.Chem., 1977, 25, 73

Sigma Aldrich - 167703

包装
5, 25, 100 g in glass bottle

参考文献

• Derivatizing agent for GC detection of ethyleneurea by electron capture: J. Agric. Food Chem., 25, 73 (1977).