6-hydroxynaphthalene-2-carbonitrile

• ChemBase编号: 67669
• 分子式: C11H7NO
• 平均质量: 169.17938
• 单一同位素质量: 169.05276385
• SMILES: c1c(ccc2cc(ccc12)C#N)O
• Canonical SMILES: N#Cc1ccc2c(c1)ccc(c2)O
• InChI: InChI=1S/C11H7NO/c12-7-8-1-2-10-6-11(13)4-3-9(10)5-8/h1-6,13H
• InChIKey: WKTNIBWKHNIPQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxynaphthalene-2-carbonitrile
• IUPAC传统名: 6-hydroxynaphthalene-2-carbonitrile
• 别名: 6-氰基-2-萘酚; 6-Cyano-2-naphthol; 6-Hydroxynaphthalene-2-carbonitrile; 2-Cyano-6-hydroxynaphthalene; 6-Hydroxy-2-naphthonitrile; 2-Hydroxy-6-naphthonitrile; 2-Cyano-6-naphthol; 6-Cyano-2-hydroxynaphthalene; 6-Hydroxy-2-naphthalenecarbonitrile; 6-Hydroxy-2-naphthonitrile; 6-Cyano-2-naphthol

登记号

• CAS号: 52927-22-7
• MDL号: MFCD01863480
• PubChem SID: 24877738; 162033404
• PubChem CID: 4589476

理论计算性质

• Acid pKa: 8.926717
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.515092
• LogD (pH = 7.4): 2.502605
• Log P: 2.5152535
• 摩尔折射率: 50.2107 cm^3
• 极化性: 20.318983 Å^3
• 极化表面积: 44.02 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

• 溶解度: Ethanol; DMSO; Ethyl Acetate
• 外观: Brown Solid
• 熔点: 161-164°C; 165.5-170.5 °C(lit.); 165.5-170.5°C

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: IRRITANT; Irritant
• 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
• TSCA收录: false
• 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

产品相关信息

• 纯度: 95+%; 97%
• 线性分子式: NCC10H6OH

详细说明

Sigma Aldrich - 530263

包装
25 g in glass bottle
Application
Reactant for:
• Palladium-catalyzed reduction1
• Nickel-catalyzed cross-coupling reactions2
• Palladium-catalyzed Heck reactions3

Toronto Research Chemicals - C981980

Intermediate of Nafamostat mesilate (N210000).

参考文献

• Rahimian, M., et al.: Biochemistry, 48, 1573 (2009)