4-hydroxy(2H4)benzoic acid

• ChemBase编号: 135633
• 分子式: C7H6O3
• 平均质量: 138.12074
• 单一同位素质量: 138.03169405
• SMILES: c1cc(ccc1C(=O)O)O
• Canonical SMILES: Oc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
• InChIKey: FJKROLUGYXJWQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy(^2H₄)benzoic acid
• IUPAC传统名: 4-hydroxy(^2H₄)benzoic acid
• 别名: 对羟基苯甲酸-2,3,5,6-d4; 4-Carboxyphenol-d4; p-Hydroxybenzoic Acid-d4; p-Salicylic Acid-d4; 4-Hydroxy-benzoic-2,3,5,6-d4 Acid; 4-Hydroxybenzoic Acid-d4; 4-Hydroxybenzoic-2,3,5,6-d4 acid

登记号

• CAS号: 152404-47-2
• MDL号: MFCD01074045
• PubChem SID: 162229906
• PubChem CID: 44540358

理论计算性质

• Acid pKa: 4.379964
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.17713934
• LogD (pH = 7.4): -1.5782366
• Log P: 1.3272634
• 摩尔折射率: 35.2951 cm^3
• 极化性: 13.320912 Å^3
• 极化表面积: 57.53 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; Methanol
• 外观: Off-White Solid
• 熔点: 213-217 °C
• 质量偏移: M+4

安全信息

• 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
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H319
• GHS警示性声明: P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 同位素纯度: 98 atom % D
• 线性分子式: HOC6D4COOH

详细说明

Sigma Aldrich - 662763

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - H808452

An impurity of labelled Salicylic Acid synthesis

参考文献

• Kovacik, J., et al.: J. Agric. Food Chem., 57, 9848 (2009)
• Gao, X., et al.: Anal. Biochem., 393, 163 (2009)
• Rocher, F., et al.: Plant Physiol., 150, 2081 (2009)