2-bromo-3-iodopyridine-4-carboxylic acid

• ChemBase编号: 16335
• 分子式: C6H3BrINO2
• 平均质量: 327.90199
• 单一同位素质量: 326.83918834
• SMILES: C(=O)(c1ccnc(c1I)Br)O
• Canonical SMILES: OC(=O)c1ccnc(c1I)Br
• InChI: InChI=1S/C6H3BrINO2/c7-5-4(8)3(6(10)11)1-2-9-5/h1-2H,(H,10,11)
• InChIKey: MCEFUWMDAAYELU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-3-iodopyridine-4-carboxylic acid
• IUPAC传统名: 2-bromo-3-iodopyridine-4-carboxylic acid
• 别名: 2-Bromo-3-iodo-isonicotinic acid; 2-Bromo-3-iodo-isonicotinic acid

登记号

• CAS号: 848243-29-8
• MDL号: MFCD07366731
• PubChem SID: 160979642
• PubChem CID: 17750199

理论计算性质

• Acid pKa: 3.4879422
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3131098
• LogD (pH = 7.4): -1.0625765
• Log P: 2.3163755
• 摩尔折射率: 52.9848 cm^3
• 极化性: 20.458635 Å^3
• 极化表面积: 50.19 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 214-215°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C6H3BrINO2

详细说明

Sigma Aldrich - ADE000327

Other Notes
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