3-(4-chlorophenyl)-1,2,4-oxadiazole-5-carbaldehyde hydrate

• ChemBase编号: 144285
• 分子式: C9H7ClN2O3
• 平均质量: 226.61648
• 单一同位素质量: 226.01451977
• SMILES: c1cc(ccc1c1nc(on1)C=O)Cl.O
• Canonical SMILES: O=Cc1onc(n1)c1ccc(cc1)Cl.O
• InChI: InChI=1S/C9H5ClN2O2.H2O/c10-7-3-1-6(2-4-7)9-11-8(5-13)14-12-9;/h1-5H;1H2
• InChIKey: CNYXJRYBHMBECR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-1,2,4-oxadiazole-5-carbaldehyde hydrate
• IUPAC传统名: 3-(4-chlorophenyl)-1,2,4-oxadiazole-5-carbaldehyde hydrate
• 别名: 3-(4-Chlorophenyl)-1,2,4-oxadiazole-5-carbaldehyde hydrate

登记号

• MDL号: MFCD13193938
• PubChem SID: 162238500
• PubChem CID: 53398941

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.202646
• LogD (pH = 7.4): 3.202646
• Log P: 3.202646
• 摩尔折射率: 62.938 cm^3
• 极化性: 19.554785 Å^3
• 极化表面积: 55.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C9H7ClN2O3

详细说明

Sigma Aldrich - CBR01000

Analysis Note
may contain up to 2 eq water
Other Notes
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Legal Information
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