4-chlorobenzene-1-thiol

• ChemBase编号: 89808
• 分子式: C6H5ClS
• 平均质量: 144.6219
• 单一同位素质量: 143.98004884
• SMILES: Sc1ccc(cc1)Cl
• Canonical SMILES: Sc1ccc(cc1)Cl
• InChI: InChI=1S/C6H5ClS/c7-5-1-3-6(8)4-2-5/h1-4,8H
• InChIKey: VZXOZSQDJJNBRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chlorobenzene-1-thiol
• IUPAC传统名: 4-chlorobenzenethiol
• 别名: 4-氯苯硫酚; 对氯苯硫醇; 4-氯硫代苯酚; 对氯苯硫酚; 4-Chlorobenzenethiol; 4-Chlorophenyl mercaptan; 4-Chlorothiophenol; 4-Chlorobenzenethiol; 4-Chlorothiophenol 99%

登记号

• CAS号: 106-54-7
• EC号: 203-408-9
• MDL号: MFCD00004847
• Beilstein号: 605971
• PubChem SID: 24847657; 162076664
• PubChem CID: 7815

理论计算性质

• Acid pKa: 5.4647775
• 质子受体: 0
• 质子供体: 1
• LogD (pH = 5.5): 2.368801
• LogD (pH = 7.4): 1.356435
• Log P: 2.6704977
• 摩尔折射率: 38.8726 cm^3
• 极化性: 15.225607 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 48-52°C; 48-52°C; 49-51 °C(lit.)
• 沸点: 205-207 °C(lit.); 205-207°C; 205-207°C
• 闪点: 177.8 °F; 81 °C; 81°C; 81°C(177°F)

安全信息

• 保存注意事项: Air Sensitive; Corrosive/Harmful/Lachrymatory/Stench/Air Sensitive/Store under Argon/Keep Cold
• RTECS编号: DC1050000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); X
• 联合国危险货物编号: 3261; UN1759
• 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: 22-34
• 安全公开号: 20-26-36/37/39-45; 26-36/37/39-45
• TSCA收录: 是
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H302-H314; H314-H318-H302
• 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: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

产品相关信息

• 纯度: 97%
• 线性分子式: ClC6H4SH

详细说明

Sigma Aldrich - 125237

包装
5, 100, 500 g in glass bottle
Application
Reactant involved in:
• Oxidation to disulfides using cobalt-salen catalysts and air oxidizing agents1
• Thiourea-catalyzed sulfa-Michael addition to acryloyloxazolidinones2
• Pummerer-type cyclization3
• C-H Activation and C-S cross-coupling with heterocycles4
• Allylic sulfenylation with allylic carbonates5
• Lewis acid-catalyzed electrophilic ring-opening reactions of 2-aryl-3,4-dihydropyrans6