4-chlorobenzaldehyde

• ChemBase编号: 75842
• 分子式: C7H5ClO
• 平均质量: 140.567
• 单一同位素质量: 140.00289246
• SMILES: O=Cc1ccc(cc1)Cl
• Canonical SMILES: O=Cc1ccc(cc1)Cl
• InChI: InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H
• InChIKey: AVPYQKSLYISFPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chlorobenzaldehyde
• IUPAC传统名: 4-chlorobenzaldehyde
• 别名: 4-氯苯甲醛; p-Chlorobenzaldehyde; 4-Chlorobenzaldehyde; 4-Chlorobenzaldehyde

登记号

• CAS号: 104-88-1
• EC号: 203-247-4
• MDL号: MFCD00003379
• Beilstein号: 385858
• PubChem SID: 24854064; 162040760; 24847077
• PubChem CID: 7726

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.2897928
• LogD (pH = 7.4): 2.2897928
• Log P: 2.2897928
• 摩尔折射率: 37.4468 cm^3
• 极化性: 14.094999 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 45-49°C; 45-50 °C; 45-50 °C(lit.); 45-50°C
• 沸点: 213-214 °C(lit.); 213-214°C; 213-214°C
• 闪点: 188.6 °F; 87 °C; 87°C; 88°C(190°F)
• 密度: 1.196
• 疏水性(logP): 2.331

安全信息

• 保存注意事项: Air Sensitive; Harmful/Irritant/Air Sensitive/Store under Argon
• RTECS编号: CU5076000
• 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: UN3077
• 德国WGK号: 2
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): III
• 危险公开号: 22-36/37/38; 22-36/38-51/53
• 安全公开号: 26-36; 26-36/37-61
• TSCA收录: 是
• GHS危险品标识: GHS07; GHS09
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335; H302-H315-H319-H411-H401
• GHS警示性声明: P261-P305 + P351 + P338; P280H-P273-P305+P351+P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥98.0% (GC); 95%; 97%; 98%
• 级别: purum
• 线性分子式: ClC6H4CHO

详细说明

Sigma Aldrich - 112216

包装
1 kg in glass bottle
50, 250 g in glass bottle

Sigma Aldrich - 23491

General description
易氧化

参考文献

• The nucleophilic (halex) substitution of the chloro substituent by F^- can be achieved in good yield by high temperature reaction with KF in tetramethylene sulfone in the presence of Tetraphenylphosphonium bromide, A15860, as a thermally stable phase-transfer catalyst. This method is general for chloro substituents activated by an ortho- or para-aldehyde group: Chem. Lett., 1355 (1988).