3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid

• ChemBase编号: 33588
• 分子式: C10H8N2O3
• 平均质量: 204.18212
• 单一同位素质量: 204.05349213
• SMILES: n1c(noc1C)c1cc(C(=O)O)ccc1
• Canonical SMILES: Cc1onc(n1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C10H8N2O3/c1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h2-5H,1H3,(H,13,14)
• InChIKey: CEBJCUYZEOLQSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
• IUPAC传统名: 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
• 别名: 3-(5-甲基-1,2,4-二唑-3-基)苯甲酸; 3-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoic acid; 3-(3-Carboxyphenyl)-5-methyl-1,2,4-oxadiazole; 3-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoic acid 97%; 3-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoic acid

登记号

• CAS号: 264264-32-6
• MDL号: MFCD06797485
• PubChem SID: 160996895
• PubChem CID: 7127818

理论计算性质

• Acid pKa: 3.9008248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32351166
• LogD (pH = 7.4): -1.312674
• Log P: 1.9290822
• 摩尔折射率: 63.7821 cm^3
• 极化性: 19.848679 Å^3
• 极化表面积: 76.22 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: 218 - 220°C; 223-225°C
• 疏水性(logP): 1.693

安全信息

• 保存注意事项: Harmful/Irritant/Light Sensitive; IRRITANT
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 95%; 97%; 98%