[3-(trifluoromethyl)phenyl]methanethiol

• ChemBase编号: 9310
• 分子式: C8H7F3S
• 平均质量: 192.2013896
• 单一同位素质量: 192.02205588
• SMILES: c1cc(cc(c1)CS)C(F)(F)F
• Canonical SMILES: SCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C8H7F3S/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4,12H,5H2
• InChIKey: CQIQWIMXCPTQPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(trifluoromethyl)phenyl]methanethiol
• IUPAC传统名: [3-(trifluoromethyl)phenyl]methanethiol
• 别名: 3-(三氟甲基)苯甲硫醇; 3-(Trifluoromethyl)benzyl mercaptan; 3-(Trifluoromethyl)-alpha-toluenethiol; 3-(Trifluoromethyl)benzyl mercaptan; 3-(Trifluoromethyl)benzyl mercaptan; 3-(Thiomethyl)benzotrifluoride, [3-(Trifluoromethyl)phenyl]methanethiol; 3-(Trifluoromethyl)benzylthiol 95%; [3-(trifluoromethyl)phenyl]methanethiol

登记号

• CAS号: 25697-55-6
• EC号: 000-000-0
• MDL号: MFCD00042435
• Beilstein号: 2520097
• PubChem SID: 160972617
• PubChem CID: 141236

理论计算性质

• Acid pKa: 9.931042
• 质子受体: 0
• 质子供体: 1
• LogD (pH = 5.5): 3.335099
• LogD (pH = 7.4): 3.333929
• Log P: 3.335114
• 摩尔折射率: 44.8762 cm^3
• 极化性: 16.315474 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: 75-77°C/5mm; 75-77°C/5mm
• 折射率: 1.49; 1.4900

安全信息

• 保存注意事项: IRRITANT, STENCH; Toxic/Harmful/Irritant/Stench/Air Sensitive/Moisture Sensitive/Store under Argon/Keep Cold
• 欧盟危险性物质标志: X
• 联合国危险货物编号: UN2810
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): III
• 危险公开号: 20/21/22-36/37/38
• 安全公开号: 26-36/37
• TSCA收录: false; 否
• GHS危险品标识: GHS06
• GHS危险声明: H331-H302-H312-H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 95%; TECH; tech. 90%