4-chlorophenol

• ChemBase编号: 92306
• 分子式: C6H5ClO
• 平均质量: 128.5563
• 单一同位素质量: 128.00289246
• SMILES: Oc1ccc(cc1)Cl
• Canonical SMILES: Oc1ccc(cc1)Cl
• InChI: InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H
• InChIKey: WXNZTHHGJRFXKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chlorophenol
• IUPAC传统名: chlorophenol
• 别名: 4-氯苯酚 溶液; 4-氯苯酚; 4-Chlorophenol solution; 1-Chloro-4-hydroxybenzene; 4-Chlorophenol; 4-Chlorophenol; p-CHLOROPHENOL

登记号

• CAS号: 106-48-9
• EC号: 203-402-6; 231-791-2
• MDL号: MFCD00002318
• Beilstein号: 507004
• 默克索引号: 142154
• PubChem SID: 24851180; 24861964; 162079004; 24855654; 24867839
• PubChem CID: 4684

理论计算性质

• Acid pKa: 8.963636
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.2735767
• LogD (pH = 7.4): 2.262094
• Log P: 2.2737253
• 摩尔折射率: 32.8437 cm^3
• 极化性: 12.798221 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

分子性质

理化性质

• 熔点: 39-43°C; 40-45 °C; 40-45°C; 42-45 °C; 43°C
• 沸点: 100 °C; 217°C; 217-220°C; 220 °C(lit.); 220°C
• 闪点: 115°C(239°F); 121 °C; 121°C; 249.8 °F
• 密度: 1.00 g/mL at 20 °C; 1.306; 1.306 g/ml; 1.306 g/mL at 25 °C(lit.)
• 蒸汽压: 1 mmHg ( 49.8 °C)

安全信息

• 保存注意事项: Air Sensitive; Toxic/Harmful/Stench/Air Sensitive/Store under Argon
• RTECS编号: SK2800000
• 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: 20/21/22-36/38-51/53-68; 20/21/22-51/53; R:20/21/22-51/53
• 安全公开号: 26-36/37-61; 28-61; S:28-61
• TSCA收录: 是
• GHS危险品标识: GHS07; GHS08; GHS09
• GHS警示词: Warning
• GHS危险声明: H302 + H312 + H332-H315-H319-H341-H411; H302-H312-H332-H411; H302-H312-H332-H411-H401
• GHS警示性声明: P273-P280; P273-P280-P305 + P351 + P338; P273-P302+P352
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 2020 6.1/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98.0% (GC); ≥99%; ≥99.0% (GC); 95+%; 97%; 99%
• 浓度: 710-740 mg/L; 725 mg/L; 725 mg/L in H2O
• 级别: analytical standard; for AOX determination (according to DIN 38409-H14); PESTANAL®, analytical standard; puriss.; purum
• 包装: ampule of 500 mg
• 杂质: <1.0% Phenol
• 线性分子式: ClC6H4OH
• Empirical Formula (Hill Notation): C6H5ClO

详细说明

MP Biomedicals - 05205596

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C62816

包装
100 g in glass bottle

Sigma Aldrich - 185787

包装
5, 100, 500 g in glass bottle

Sigma Aldrich - 25865

Testing Method
ISO 9562:2004
General description
AOX = 200 mg/L
包装
50 mL in glass bottle

Sigma Aldrich - 35826

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

参考文献

• The low yields typically experienced in the Reimer-Tiemann formylation of phenols (see Chloroform, L13200) can be improved by sonication. Thus the yield of 5-chloro-2-hydroxybenzaldehyde is raised from 41% to 84%: Synth. Commun., 20, 609 (1990).