4-hydroxy(2-2H)benzaldehyde

• ChemBase编号: 136117
• 分子式: C7H6O2
• 平均质量: 122.12134
• 单一同位素质量: 122.03677943
• SMILES: c1cc(ccc1C=O)O
• Canonical SMILES: O=Cc1ccc(cc1)O
• InChI: InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
• InChIKey: RGHHSNMVTDWUBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy(2-^2H)benzaldehyde
• IUPAC传统名: 4-hydroxy(2-^2H)benzaldehyde
• 别名: 对羟基苯甲醛-2-d1; 4-Hydroxybenzaldehyde-2-d

登记号

• MDL号: MFCD08702882
• PubChem SID: 162230388
• PubChem CID: 71309605

理论计算性质

• Acid pKa: 7.320724
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3757128
• LogD (pH = 7.4): 1.0431234
• Log P: 1.3821828
• 摩尔折射率: 34.6229 cm^3
• 极化性: 12.832104 Å^3
• 极化表面积: 37.3 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: 117-119 °C(lit.)
• 质量偏移: M+1

产品相关信息

• 同位素纯度: 97 atom % D
• Mol. Weight: mol wt 123.10 by atom % calculation
• Empirical Formula (Hill Notation): C7DH5O2

详细说明

Sigma Aldrich - 614793

包装
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