2-fluoro-5-formylbenzonitrile

• ChemBase编号: 33544
• 分子式: C8H4FNO
• 平均质量: 149.1218632
• 单一同位素质量: 149.02769197
• SMILES: c1(C#N)c(ccc(c1)C=O)F
• Canonical SMILES: O=Cc1ccc(c(c1)C#N)F
• InChI: InChI=1S/C8H4FNO/c9-8-2-1-6(5-11)3-7(8)4-10/h1-3,5H
• InChIKey: MOFRJTLODZILCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-5-formylbenzonitrile
• IUPAC传统名: 2-fluoro-5-formylbenzonitrile
• 别名: 2-氟-5-甲酰基苯腈; 4-Fluoro-3-cyanobenzaldehyde; 2-Fluoro-5-formylbenzonitrile; 3-Cyano-4-fluorobenzaldehyde; 2-Fluoro-5-formylbenzonitrile; 3-Cyano-4-fluorobenzaldehyde; 2-Fluoro-5-formylbenzonitrile 97%; 2-Fluoro-5-formylbenzonitrile

登记号

• CAS号: 218301-22-5
• MDL号: MFCD01863558
• PubChem SID: 160996851; 24872874
• PubChem CID: 2769582

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6845462
• LogD (pH = 7.4): 1.6845462
• Log P: 1.6845462
• 摩尔折射率: 38.58 cm^3
• 极化性: 13.763454 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

• 熔点: 80 - 84°C; 80-84 °C(lit.); 80-84°C
• 疏水性(logP): 1.4

安全信息

• 保存注意事项: IRRITANT; Toxic/Harmful/Irritant/Air Sensitive/Store under Argon
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22-36/37/38
• 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: H302-H312-H315-H319-H332-H335
• GHS警示性声明: P261-P280-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%; 95+%; 97%
• 线性分子式: FC6H3(CHO)CN

详细说明

Sigma Aldrich - 494089

Application
用于大量合成 3-氰基-4-氟苄溴的原料。1
包装
5 g in glass bottle

Toronto Research Chemicals - C987515

3-Cyano-4-fluorobenzaldehyde is used in the preparation of heterocyclic compounds as PARP inhibitors for medical use.

参考文献

• Cockcroft, X., et al.: Bioorg. Med. Chem. Lett., 16, 1040 (2006)
• Menear, A., et al.: J. Med. Chem., 51, 6581 (2006)