2-chlorophenol

• ChemBase编号: 2812
• 分子式: C6H5ClO
• 平均质量: 128.5563
• 单一同位素质量: 128.00289246
• SMILES: Oc1ccccc1Cl
• Canonical SMILES: Oc1ccccc1Cl
• InChI: InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H
• InChIKey: ISPYQTSUDJAMAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chlorophenol
• IUPAC传统名: 2-chlorophenol
• 别名: 2-氯苯酚; 2-Chlorophenol; 2-Hydroxychlorobenzene; o-Chlorophenol; 2-Chlorophenol

登记号

• CAS号: 95-57-8
• EC号: 202-433-2
• MDL号: MFCD00002159
• Beilstein号: 1905114
• 默克索引号: 142154
• PubChem SID: 24872040; 24862754; 24892853; 160966260; 46508177; 24851179
• PubChem CID: 7245
• CHEBI ID: 47083
• CHEMBL: 108877
• Chemspider ID: 13837686
• DrugBank ID: DB03110
• KEGG ID: C14219
• 维基百科标题: 2-Chlorophenol

理论计算性质

JChem

• Acid pKa: 7.9675875
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.272258
• LogD (pH = 7.4): 2.170503
• Log P: 2.2737253
• 摩尔折射率: 32.8437 cm^3
• 极化性: 12.823801 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.4
• LOG S: -0.94
• 溶解度: 1.48e+01 g/l

分子性质

理化性质

• 溶解度: 20 g/L at 20 °C in water; soluble in ethanol, diethyl ether, benzene
• 外观: Light amber, liquid
• 熔点: 7-8°C; 8 °C(lit.); 9.4 °C
• 沸点: 174.9 °C; 175-176 °C(lit.); 175-176°C
• 闪点: 147.2 °F; 63°C(145°F); 64 °C; 64°C
• 自燃点: 550 °C
• 密度: 1.241 g/mL at 25 °C(lit.); 1.260; 1.2634 g/cm^3 at 20 °C
• 折射率: 1.5590; n20/D 1.558(lit.); n20/D 1.559
• 蒸汽压: 0.308 kPa
• pKa: 8.56
• 热容: 1.468 J·g^-1·K^-1

安全信息

• RTECS编号: SK2625000
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2021; UN2021
• 德国WGK号: 2
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 20/21/22-51/53
• 安全公开号: 28-61
• TSCA收录: 是
• GHS危险品标识: GHS07; GHS09
• GHS警示词: Warning
• 主要危害: Corrosive - causes burns
• GHS危险声明: H302-H312-H332-H227-H401-H411; H302-H312-H332-H411
• GHS警示性声明: P273-P280; P273-P302+P352
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2021 6.1/PG 3

产品相关信息

• 纯度: ≥98.0% (HPLC); ≥99%; ≥99.0%; 95+%; 98%; 99%
• 级别: analytical standard; PESTANAL®, analytical standard; purum; SAJ first grade
• 包装: ampule of 5000 mg
• 线性分子式: ClC6H4OH

详细说明

DrugBank - DB03110

Drug information: experimental

Sigma Aldrich - C62794

包装
1, 2 kg in glass bottle
100 g in glass bottle

Sigma Aldrich - 185779

包装
5, 100, 500 g in glass bottle

Sigma Aldrich - 536261

包装
View returnable container options.

Sigma Aldrich - 36746

法律信息
PESTANAL 注册商标 Sigma-Aldrich Laborchemikalien GmbH

参考文献

• Has been used as a reagent for the protection of OH-groups in oligonucleotide synthesis. A study of various cleavage methods showed that the tetramethylguanidine salts of either 4-nitrobenzaldoxime or pyridine-2-carboxaldoxime gave the best results: Tetrahedron Lett., 2727 (1978).