4-methyl-2-phenyl-1,3-oxazole-5-carbonyl chloride

• ChemBase编号: 90351
• 分子式: C11H8ClNO2
• 平均质量: 221.63972
• 单一同位素质量: 221.02435618
• SMILES: o1c(c(nc1c1ccccc1)C)C(=O)Cl
• Canonical SMILES: ClC(=O)c1oc(nc1C)c1ccccc1
• InChI: InChI=1S/C11H8ClNO2/c1-7-9(10(12)14)15-11(13-7)8-5-3-2-4-6-8/h2-6H,1H3
• InChIKey: ZBYONYNIHONAKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-phenyl-1,3-oxazole-5-carbonyl chloride
• IUPAC传统名: 4-methyl-2-phenyl-1,3-oxazole-5-carbonyl chloride
• 别名: 4-methyl-2-phenyl-1,3-oxazole-5-carbonyl chloride; 5-(Chlorocarbonyl)-4-methyl-2-phenyl-1,3-oxazole; 4-Methyl-2-phenyl-1,3-oxazole-5-carbonyl chloride 97%

登记号

• CAS号: 52169-89-8
• MDL号: MFCD10700047
• PubChem SID: 162077168
• PubChem CID: 26343581

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1821911
• LogD (pH = 7.4): 2.1821914
• Log P: 2.1821914
• 摩尔折射率: 67.4527 cm^3
• 极化性: 22.128233 Å^3
• 极化表面积: 43.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 90.5-91.5°C

安全信息

• 保存注意事项: Corrosive/Moisture Sensitive/Store under Argon

产品相关信息

• 纯度: 97%