4-cyanobenzoic acid

• ChemBase编号: 69653
• 分子式: C8H5NO2
• 平均质量: 147.1308
• 单一同位素质量: 147.03202841
• SMILES: C(=O)(c1ccc(cc1)C#N)O
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C8H5NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,(H,10,11)
• InChIKey: ADCUEPOHPCPMCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyanobenzoic acid
• IUPAC传统名: P-cyanobenzoic acid
• 别名: 对氰基苯甲酸; 4-氰基苯甲酸; p-Cyanobenzoic Acid; NSC 6306; p-Carboxybenzonitrile; Terephthalic acid mononitrile; 4-Cyanobenzoic acid; p-CYANOBENZOIC ACID; 4-Cyanobenzoic acid; 4-Carboxybenzonitrile; 4-Cyanobenzoic acid 98%

登记号

• CAS号: 619-65-8
• EC号: 210-606-9
• MDL号: MFCD00002528
• Beilstein号: 1862865
• PubChem SID: 24857126; 162035379; 24893119
• PubChem CID: 12087

理论计算性质

• Acid pKa: 3.535183
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4709004
• LogD (pH = 7.4): -1.8776518
• Log P: 1.4869249
• 摩尔折射率: 39.0358 cm^3
• 极化性: 14.502435 Å^3
• 极化表面积: 61.09 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: DMSO; Methanol
• 外观: Pale Beige Solid
• 熔点: 217-219°C (dec.); 219-221 °C; 219-221 °C (dec.)(lit.); 219-221(dec.)°C; ca 221°C dec.

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Air Sensitive; Harmful/Irritant/Air Sensitive/Store under Argon; IRRITANT
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22-36/37/38; 22-36/37/38
• 安全公开号: 26-36; 26-36/37
• TSCA收录: false; 是
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H301-H315-H319-H335; H302-H312-H315-H319-H332-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥98.0% (T); 95+%; 98%; 99%
• 级别: purum
• 线性分子式: NCC6H4CO2H

详细说明

MP Biomedicals - 05215907

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C89803

包装
5, 25 g in glass bottle

Toronto Research Chemicals - C962325

An inhibitor. The studies show that 4-cyanobenzaldehyde and 4-cyanobenzoic acid can inhibit both the monophenolase activity and the diphenolase activity of mushroom tyrosinase.

参考文献

• Espin, J., et al.: J. Agric. Food Chem., 47, 2638 (1999)
• Chen, Q., et al.: J. Agric.Food Chem., 50, 4108 (1999)