4-bromo(2,3,5,6-2H4)benzaldehyde

• ChemBase编号: 135954
• 分子式: C7H5BrO
• 平均质量: 185.018
• 单一同位素质量: 183.95237678
• SMILES: c1cc(ccc1C=O)Br
• Canonical SMILES: O=Cc1ccc(cc1)Br
• InChI: InChI=1S/C7H5BrO/c8-7-3-1-6(5-9)2-4-7/h1-5H
• InChIKey: ZRYZBQLXDKPBDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-bromo(2,3,5,6-^2H₄)benzaldehyde
• IUPAC传统名: 4-bromo(2,3,5,6-^2H₄)benzaldehyde
• 别名: 4-溴苯甲醛-2,3,5,6-d4; 4-Bromobenz-2,3,5,6-d4-aldehyde

登记号

• MDL号: MFCD08702880
• PubChem SID: 162230225
• PubChem CID: 71309509

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.4545007
• LogD (pH = 7.4): 2.4545007
• Log P: 2.4545007
• 摩尔折射率: 40.2648 cm^3
• 极化性: 15.069101 Å^3
• 极化表面积: 17.07 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: 55-58 °C(lit.)
• 质量偏移: M+4

产品相关信息

• 同位素纯度: 98 atom % D
• Mol. Weight: mol wt 188.96 by atom % calculation
• 线性分子式: BrC6D4CHO

详细说明

Sigma Aldrich - 614718

包装
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