[4-(hydroxymethyl)phenyl]methanol

• ChemBase编号: 107228
• 分子式: C8H10O2
• 平均质量: 138.1638
• 单一同位素质量: 138.06807956
• SMILES: OCc1ccc(CO)cc1
• 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)phenyl]methanol
• IUPAC传统名: 1,4-benzenedimethanol
• 别名: 对二甲苯-α,α′-二醇; 对苯二甲醇; 1,4-苯二甲醇; 1,4-Benzenedimethanol; 1,4-Bis(hydroxymethyl)benzene; 1,4-Dimethylolbenzene; 1,4-Xylylene Glycol; 4-(Hydroxymethyl)benzenemethanol; 4-(Hydroxymethyl)benzyl Alcohol; Terephthalyl Alcohol; p-(Hydroxymethyl)benzyl Alcohol; p-Xylylene-α,α'-diol; p-Xylylenediol; α,α'-Dihydroxy-p-xylene; α,α'-p-Xylenediol; NSC 5097; 1,4-Di(hydroxymethyl)benzene; 1,4-Benzenedimethanol; 1,4-DI-(HYDROXYMETHYL) BENZENE; p-Phenylene dicarbinol; p-Xylene-α,α′-diol; p-Xylylene dialcohol; 1,4-Benzenedimethanol; p-Xylene-alpha,alpha'-diol

登记号

• CAS号: 589-29-7
• EC号: 209-641-2
• MDL号: MFCD00004665
• Beilstein号: 2042077
• PubChem SID: 162094517; 24891677; 24847533
• PubChem CID: 11506

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: 15.2356415 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

• 熔点: 114-118 °C; 114-118 °C(lit.); 117-121°C
• 沸点: 138-143 °C/1 mmHg(lit.); 138-143°C/1mm

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: R:36/37/38
• 安全公开号: S:20-25-26-37/39
• TSCA收录: 是
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥97.0% (HPLC); 98%; 99%
• 级别: purum
• 线性分子式: C6H4(CH2OH)2

详细说明

MP Biomedicals - 05202987

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B3000

包装
1, 10, 50 g in glass bottle