4-[(trifluoromethyl)sulfanyl]benzoyl chloride

• ChemBase编号: 9336
• 分子式: C8H4ClF3OS
• 平均质量: 240.6299696
• 单一同位素质量: 239.96234809
• SMILES: c1c(ccc(c1)C(=O)Cl)SC(F)(F)F
• Canonical SMILES: ClC(=O)c1ccc(cc1)SC(F)(F)F
• InChI: InChI=1S/C8H4ClF3OS/c9-7(13)5-1-3-6(4-2-5)14-8(10,11)12/h1-4H
• InChIKey: BCMFTOCCLOAGBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(trifluoromethyl)sulfanyl]benzoyl chloride
• IUPAC传统名: 4-[(trifluoromethyl)sulfanyl]benzoyl chloride
• 别名: 4-三氟甲硫基苯甲酰氯; 4-(三氟甲硫基)苯(甲)酰氯; 4-(Trifluoromethylthio)benzoyl chloride; 4-[(Trifluoromethyl)sulphanyl]benzoyl chloride; 3-(Chlorocarbonyl)phenyl trifluoromethyl sulphide; 4-[(Trifluoromethyl)thio]benzoyl chloride; 4-(Trifluoromethylthio)benzoyl chloride; 4-((TrifluoroMethyl)thio)benzoyl chloride

登记号

• CAS号: 330-14-3
• EC号: 000-000-0
• MDL号: MFCD01631632
• Beilstein号: 2723544
• PubChem SID: 160972643; 24879468
• PubChem CID: 2777865

理论计算性质

• LogD (pH = 7.4): 4.1328845
• Log P: 4.1328845
• 摩尔折射率: 50.1582 cm^3
• 极化性: 18.48823 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.1328845

分子性质

理化性质

• 沸点: 229-230 °C(lit.); 229-230°C; 229-230°C
• 闪点: >100°C(212°F); 116.6 °F; 47 °C; 47.2°C
• 密度: 1.430; 1.445; 1.445 g/mL at 25 °C(lit.)
• 折射率: 1.5220; 1.5225; n20/D 1.5220(lit.)

安全信息

• 保存注意事项: CORROSIVE; Corrosive/Flammable/Moisture Sensitive/Store under Argon; Moisture Sensitive
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 3265; 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; II
• 危险公开号: 10-34; 34
• 安全公开号: 16-26-36/37/39-45; 26-36/37/39-45
• TSCA收录: false; 否
• GHS危险品标识: GHS02; GHS05
• GHS警示词: Danger
• GHS危险声明: H226-H314; H314-H318
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-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 3265 8/PG 2

产品相关信息

• 纯度: 97%; 98%
• 线性分子式: C6H4COClSCF3

详细说明

Sigma Aldrich - 555479

包装
1, 5 g in glass bottle