methyl 3-(4-chlorophenyl)-3-oxopropanoate

• ChemBase编号: 10200
• 分子式: C10H9ClO3
• 平均质量: 212.62966
• 单一同位素质量: 212.02402183
• SMILES: c1c(ccc(c1)C(=O)CC(=O)OC)Cl
• Canonical SMILES: COC(=O)CC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H9ClO3/c1-14-10(13)6-9(12)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3
• InChIKey: OIPOJEDRCKVDJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-chlorophenyl)-3-oxopropanoate
• IUPAC传统名: methyl 3-(4-chlorophenyl)-3-oxopropanoate
• 别名: 4-氯苯甲酰乙酸甲酯; Methyl (4-chlorobenzoyl)acetate; Methyl 4-chlorobenzoylacetate; (p-Chlorobenzoyl)acetic acid methyl ester; Methyl 3-(4-chlorophenyl)-3-oxopropionate; Methyl (4-chlorobenzoyl)acetate; methyl 3-(4-chlorophenyl)-3-oxopropanoate

登记号

• CAS号: 53101-00-1; 22027-53-8
• MDL号: MFCD00216520
• PubChem SID: 160973507; 24881280
• PubChem CID: 735885

理论计算性质

• Acid pKa: 10.841752
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1730585
• LogD (pH = 7.4): 2.1729035
• Log P: 2.1730604
• 摩尔折射率: 52.3788 cm^3
• 极化性: 20.434952 Å^3
• 极化表面积: 43.37 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

• 熔点: ~25°C; 42-46 °C(lit.); ca 25°C
• 沸点: 127-136°C/1.12mm; 92-98°C/0.3mm
• 闪点: >110°C
• 疏水性(logP): 2.141

安全信息

• 保存注意事项: Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36
• 安全公开号: 26-36
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H319
• GHS警示性声明: P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95%
• Empirical Formula (Hill Notation): C10H9ClO3

详细说明

Sigma Aldrich - 590444

包装
5 g in glass bottle
Application
Reactant involved in:
• Oxidative coupling with aminopyridines1,2
• Enantioselective hydrogenation of unprotected β-enamine esters3
• Intramolecular cyclization4
• Oxidative alkylation of benzylic C-H bonds5
• Tandem oxidative coupling and annulation of phenols6