[(4-hydroxy-3-methylphenyl)sulfanyl]formonitrile

• ChemBase编号: 40353
• 分子式: C8H7NOS
• 平均质量: 165.21228
• 单一同位素质量: 165.02483485
• SMILES: c1(c(ccc(c1)SC#N)O)C
• Canonical SMILES: N#CSc1ccc(c(c1)C)O
• InChI: InChI=1S/C8H7NOS/c1-6-4-7(11-5-9)2-3-8(6)10/h2-4,10H,1H3
• InChIKey: WEAMLHXSIBDPGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-hydroxy-3-methylphenyl)sulfanyl]formonitrile
• IUPAC传统名: [(4-hydroxy-3-methylphenyl)sulfanyl]formonitrile
• 别名: 4-Hydroxy-3-methylphenyl thiocyanate; Thiocyanic Acid 4-Hydroxy-3-methylphenyl Ester; 2-Methyl-4-(thiocyano)phenol; 4-Hydroxy-3-methylphenyl Thiocyanate; 4-Hydroxy-m-tolyl Thiocyanate; NSC 31040; NSC 4470; NSC 7392; 4-Thiocyanato-O-cresol

登记号

• CAS号: 3774-53-6
• MDL号: MFCD00086627
• PubChem SID: 162045116
• PubChem CID: 220928

理论计算性质

• Acid pKa: 8.862591
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4803143
• LogD (pH = 7.4): 2.4658751
• Log P: 2.4805017
• 摩尔折射率: 46.9455 cm^3
• 极化性: 17.43887 Å^3
• 极化表面积: 44.02 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

• 溶解度: Chloroform
• 外观: Light Yellow Solid
• 熔点: 73 - 75 °C; 73-75°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: > 95%; >95%

详细说明

Toronto Research Chemicals - T344400

Intermediate in the preparation of various benzotriazoles