2-formylbenzonitrile

• ChemBase编号: 69467
• 分子式: C8H5NO
• 平均质量: 131.1314
• 单一同位素质量: 131.03711379
• SMILES: C(=O)c1c(cccc1)C#N
• Canonical SMILES: N#Cc1ccccc1C=O
• InChI: InChI=1S/C8H5NO/c9-5-7-3-1-2-4-8(7)6-10/h1-4,6H
• InChIKey: QVTPWONEVZJCCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-formylbenzonitrile
• IUPAC传统名: 2-formylbenzonitrile
• 别名: 2-氰基苯甲醛; 2-氰苯甲醛; 2-Cyanobenzaldehyde; 2-Cyanobenzaldehyde; 2-Formylbenzonitrile; 2-Cyanobenzaldehyde; 2-Formylbenzonitrile; o-Cyanobenzaldehyde; Phthalaldehydonitrile

登记号

• CAS号: 7468-67-9
• MDL号: MFCD00017503
• PubChem SID: 162035193; 24861495
• PubChem CID: 101209

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5418444
• LogD (pH = 7.4): 1.5418444
• Log P: 1.5418444
• 摩尔折射率: 38.3636 cm^3
• 极化性: 14.051395 Å^3
• 极化表面积: 40.86 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; Ethyl Acetate
• 外观: Off-White Solid
• 熔点: 102-106°C; 103-105 °C(lit.); 103-105°C; 103-105°C

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere
• 保存注意事项: Air Sensitive; IRRITANT; Toxic/Harmful/Store under Argon
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 3439
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 20/21/22-36/37/38; 22-36/37/38
• 安全公开号: 26-36/37; 26-37/39
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H315-H319-H332-H335; H302-H315-H319-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338; P280H-P305+P351+P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3439 6.1/PG 3

产品相关信息

• 纯度: 95+%; 98%
• 线性分子式: NCC6H4CHO

详细说明

Sigma Aldrich - 349089

包装
1, 5 g in glass bottle

Toronto Research Chemicals - C962270

This compound can act as a crosslinker to protein kinase, which is responsible for thousands of phosphorylation events in the phosphoproteome.

参考文献

• Statsuk, A., et al.: J. Am. Chem. Soc., 130, 17568 (2008)