4-chloro-1-(4-fluorophenyl)butan-1-one

• ChemBase编号: 100435
• 分子式: C10H10ClFO
• 平均质量: 200.6372032
• 单一同位素质量: 200.04042084
• SMILES: ClCCCC(=O)c1ccc(cc1)F
• Canonical SMILES: ClCCCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C10H10ClFO/c11-7-1-2-10(13)8-3-5-9(12)6-4-8/h3-6H,1-2,7H2
• InChIKey: HXAOUYGZEOZTJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-(4-fluorophenyl)butan-1-one
• IUPAC传统名: 4-chloro-1-(4-fluorophenyl)butan-1-one
• 别名: 4-氯-4′-氟苯丁酮; 4-氯-4'-氟苯丁酮; 4-Chloro-1-(4-fluorophenyl)butan-1-one; 4-Chloro-1-(4-fluorophenyl)-1-oxobutane; 4-Chloro-4'-fluorobutyrophenone 97%; 4-Chloro-4′-fluorobutyrophenone; 4-chloro-1-(4-fluorophenyl)butan-1-one; 4-Chloro-4'-fluorobutyrophenone; 4-Chloro-1-(4-fluorophenyl)-1-butanone; 4-Chloro-4'-fluoro-butyrophenone; 1-Chloro-4-(4-fluorophenyl)-4-oxobutane; 3-(4-Fluorobenzoyl)propyl Chloride; 3-(4-Fluorophenylcarbonyl)-1-chloropropane; 3-Chloropropyl 4-Fluorophenyl Ketone; 4-(4-Fluorophenyl)-4-oxobutyl Chloride; 4-(p-Fluorophenyl)-4-oxobutyl Chloride; NSC 87082; 4-Chloro-4'-fluorobutyrophenone

登记号

• CAS号: 3874-54-2
• EC号: 223-395-3
• MDL号: MFCD00001007
• Beilstein号: 608741
• PubChem SID: 24892687; 162086470
• PubChem CID: 19750

理论计算性质

• Acid pKa: 16.092266
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.736613
• LogD (pH = 7.4): 2.736613
• Log P: 2.736613
• 摩尔折射率: 50.8848 cm^3
• 极化性: 19.267578 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Clear Yellow Liquid
• 熔点: 5-6°C; 5-6°C
• 沸点: 120-122°C/0.7mm; 120-122°C/0.7mm
• 闪点: >113 °C; >113°C; >235.4 °F; 152°C(306°F)
• 密度: 1.22 g/mL at 25 °C(lit.); 1.220; 1.23
• 折射率: 1.5255; n20/D 1.5255(lit.)

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Irritant/Air Sensitive/Store under Argon
• 欧盟危险性物质标志: X
• 德国WGK号: 3
• 危险公开号: 22
• 安全公开号: 36
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS危险声明: H302
• GHS警示性声明: P264-P270-P301+P312-P330-P501A
• 个人保护装置: Eyeshields, Gloves

产品相关信息

• 纯度: 95+%; 96%; 97%
• 线性分子式: FC6H4CO(CH2)3Cl

详细说明

Sigma Aldrich - C43609

包装
25, 100, 500 g in glass bottle
Physical properties
储存时材料变暗对纯度无影响