1,3-dimethyl-2-[(2H)oxy](2H3)benzene

• ChemBase编号: 134909
• 分子式: C8H10O
• 平均质量: 122.1644
• 单一同位素质量: 122.07316494
• SMILES: c1cc(c(c(c1)C)O)C
• Canonical SMILES: Cc1cccc(c1O)C
• InChI: InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3
• InChIKey: NXXYKOUNUYWIHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-2-[(^2H)oxy](^2H₃)benzene
• IUPAC传统名: 1,3-dimethyl-2-[(^2H)oxy](^2H₃)benzene
• 别名: 2,6-二甲基苯酚-3,4,5-d3,OD; 2,6-Dimethylphenol-3,4,5-d3,O-d

登记号

• MDL号: MFCD01075469
• PubChem SID: 162229185; 24882138
• PubChem CID: 16217614

理论计算性质

• Acid pKa: 10.732211
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.6965208
• LogD (pH = 7.4): 2.6963222
• Log P: 2.6965232
• 摩尔折射率: 38.1213 cm^3
• 极化性: 14.563835 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 43-45 °C(lit.)
• 沸点: 203 °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 126.12 by atom % calculation
• Empirical Formula (Hill Notation): C8D4H9O

详细说明

Sigma Aldrich - 614084

包装
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