(2-butyl-1H-imidazol-5-yl)methanol

• ChemBase编号: 73861
• 分子式: C8H14N2O
• 平均质量: 154.20956
• 单一同位素质量: 154.11061308
• SMILES: n1c(CCCC)[nH]cc1CO
• Canonical SMILES: CCCCc1[nH]cc(n1)CO
• InChI: InChI=1S/C8H14N2O/c1-2-3-4-8-9-5-7(6-11)10-8/h5,11H,2-4,6H2,1H3,(H,9,10)
• InChIKey: UZKBZGAMRJRWLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-butyl-1H-imidazol-5-yl)methanol; (2-butyl-1H-imidazol-4-yl)methanol
• IUPAC传统名: (2-butyl-3H-imidazol-4-yl)methanol; (2-butyl-1H-imidazol-4-yl)methanol
• 别名: 2-丁基-5-羟甲基咪唑; (2-Butyl-3H-imidazol-4-yl)-methanol; 2-Butyl-4-hydroxymethyl Imidazole; 2-Butyl-5-hydroxymethylimidazole; [(2-But-1yl)-1H-imidazol-4-yl]methanol; 2-(But-1-yl)-4-(hydroxymethyl)-1H-imidazole; (2-butyl-1H-imidazol-4-yl)methanol; 2-butyl-5-hydroxymethylimidazole; (2-BUTYL-1H-IMIDAZOL-5-YL)METHANOL

登记号

• CAS号: 68283-19-2
• MDL号: MFCD00239516
• PubChem SID: 24892069; 162038780
• PubChem CID: 2735673

理论计算性质

• Acid pKa: 12.707622
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.19844924
• LogD (pH = 7.4): 0.6156077
• Log P: 0.7201651
• 摩尔折射率: 43.9758 cm^3
• 极化性: 16.887651 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 82.5-84.5°C; 94-97°C

安全信息

• 保存注意事项: Irritant/Store under Argon/Keep Cold
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: 97%; 98%