(4E)-4-[(3-chloro-4-hydroxyphenyl)methylidene]-3-(chloromethyl)-4,5-dihydro-1,2-oxazol-5-one

• ChemBase编号: 36557
• 分子式: C11H7Cl2NO3
• 平均质量: 272.08418
• 单一同位素质量: 270.98029845
• SMILES: C\1(=C\c2cc(c(cc2)O)Cl)/C(=O)ON=C1CCl
• Canonical SMILES: ClCC1=NOC(=O)/C/1=C/c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C11H7Cl2NO3/c12-5-9-7(11(16)17-14-9)3-6-1-2-10(15)8(13)4-6/h1-4,15H,5H2/b7-3+
• InChIKey: NDVQFYQJHFKNBG-XVNBXDOJSA-N

名称和登记号

名称

• IUPAC标准名: (4E)-4-[(3-chloro-4-hydroxyphenyl)methylidene]-3-(chloromethyl)-4,5-dihydro-1,2-oxazol-5-one
• IUPAC传统名: (4E)-4-[(3-chloro-4-hydroxyphenyl)methylidene]-3-(chloromethyl)-1,2-oxazol-5-one
• 别名: (4E)-4-(3-Chloro-4-hydroxybenzylidene)-3-(chloromethyl)isoxazol-5(4H)-one

登记号

• MDL号: MFCD12027834
• PubChem SID: 160999864
• PubChem CID: 25220242

理论计算性质

• Acid pKa: 7.7718754
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4975297
• LogD (pH = 7.4): 3.3473961
• Log P: 3.4998298
• 摩尔折射率: 64.5537 cm^3
• 极化性: 24.575895 Å^3
• 极化表面积: 58.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false