3-chlorophenol

• ChemBase编号: 1724
• 分子式: C6H5ClO
• 平均质量: 128.5563
• 单一同位素质量: 128.00289246
• SMILES: Oc1cccc(Cl)c1
• Canonical SMILES: Oc1cccc(c1)Cl
• InChI: InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H
• InChIKey: HORNXRXVQWOLPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chlorophenol
• IUPAC传统名: 3-chlorophenol
• 别名: 3-氯苯酚; 3-Chlorophenol; m-CHLOROPHENOL; 3-Hydroxychlorobenzene; NSC 59700; m-Chlorophenic Acid; m-Chlorophenol; 3-Chlorophenol

登记号

• CAS号: 108-43-0
• EC号: 203-582-6
• MDL号: MFCD00002256
• Beilstein号: 1634401
• 默克索引号: 142154
• PubChem SID: 160965180; 24855641; 46507192; 24862755; 24892854
• PubChem CID: 7933

理论计算性质

JChem

• Acid pKa: 8.794964
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.2735064
• LogD (pH = 7.4): 2.2566853
• Log P: 2.2737253
• 摩尔折射率: 32.8437 cm^3
• 极化性: 12.807266 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: 2.35
• LOG S: -0.94
• 溶解度: 1.46e+01 g/l

分子性质

理化性质

• 溶解度: 26 mg/mL at 20 oC [VERSCHUEREN,K (1977) @2ND]; Chloroform; Methanol
• 外观: Pale Yellow Semi Solid
• 熔点: 30-34°C; 31°C; 31-34 °C; 31-34 °C(lit.); 33-35°C
• 沸点: 214 °C(lit.); 214°C; 214°C
• 闪点: 120 °C; 120°C; 120°C(248°F); 248 °F
• 密度: 1.218; 1.218 g/mL at 25 °C(lit.); 1.245; 1.268 g/ml
• 折射率: 1.5660; n20/D 1.563(lit.)
• 疏水性(logP): 2.50 [HANSCH,C ET AL. (1995)]

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Toxic
• RTECS编号: SK2450000
• 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: 2020; UN2020
• 德国WGK号: 3
• 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; R:20/21/22-51/53
• 安全公开号: 28-61; S:28-61
• TSCA收录: 是
• GHS危险品标识: GHS07; GHS09
• GHS警示词: Warning
• GHS危险声明: H302-H312-H332-H411; H302-H312-H332-H411-H401
• GHS警示性声明: P273-P280; P273-P302+P352
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2020 6.1/PG 3
• 保存温度: 2-8°C

药理学性质

• 相关基因信息: rat ... Ar(24208)

产品相关信息

• 纯度: ≥90% (HPLC); 98%; 98+%
• 级别: PESTANAL®, analytical standard; technical
• 线性分子式: ClC6H4OH

详细说明

MP Biomedicals - 05202184

MP Biomedicals Rare Chemical collection

DrugBank - DB01957

Drug information: experimental

Sigma Aldrich - C62808

包装
25, 100 g in glass bottle

Sigma Aldrich - 36747

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

Toronto Research Chemicals - C375010

3-Chlorophenol is a halophenol with antifungal activity. 3-Chlorophenol is commonly used as a building block in the preparation of variety of biologically active compounds. Studies suggest that 3-Chlorophenol can be used in the regeneration of vegetal act

参考文献

• Gershon, H. et al.: Monatsh. Chem., 126, 1161 (1995)
• Dranca, I.: Environ. Eng. Man. J., 5, 203 (1995)