[4-(hydroxymethyl)(2H4)phenyl]methanol

• ChemBase编号: 167789
• 分子式: C8H10O2
• 平均质量: 138.1638
• 单一同位素质量: 138.06807956
• SMILES: c1c(ccc(c1)CO)CO
• Canonical SMILES: OCc1ccc(cc1)CO
• InChI: InChI=1S/C8H10O2/c9-5-7-1-2-8(6-10)4-3-7/h1-4,9-10H,5-6H2
• InChIKey: BWVAOONFBYYRHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(hydroxymethyl)(^2H₄)phenyl]methanol
• IUPAC传统名: [4-(hydroxymethyl)(^2H₄)phenyl]methanol
• 别名: 1,4-Benzenedimethanol-d4; 1,4-Bis(hydroxymethyl)benzene-d4; 1,4-Dimethylolbenzene-d4; 1,4-Xylylene-d4 Glycol; 4-(Hydroxymethyl)benzenemethanol-d4; 4-(Hydroxymethyl)benzyl-d4 Alcohol; Terephthalyl-d4 Alcohol; p-(Hydroxymethyl)benzyl-d4 Alcohol; p-Xylylene-α,α'-diol-d4; p-Xylylenediol-d4; α,α'-Dihydroxy-p-xylene-d4; α,α'-p-Xylenediol-d4; NSC 5097-d4; 1,4-Di(hydroxymethyl)benzene-d4

登记号

• PubChem SID: 162261922
• PubChem CID: 12411005

理论计算性质

• Acid pKa: 14.699594
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.43854627
• LogD (pH = 7.4): 0.43854627
• Log P: 0.43854627
• 摩尔折射率: 39.6898 cm^3
• 极化性: 15.256253 Å^3
• 极化表面积: 40.46 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

• 溶解度: Methanol
• 外观: White Solid