4-hydroxybenzoic acid

• ChemBase编号: 3855
• 分子式: C7H6O3
• 平均质量: 138.12074
• 单一同位素质量: 138.03169405
• SMILES: OC(=O)c1ccc(O)cc1
• 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-hydroxybenzoic acid
• IUPAC传统名: P-hydroxybenzoic acid; @P-hydroxybenzoic acid
• 别名: 对羟基苯甲酸; 4-羟基苯甲酸; p-Hydroxybenzoic acid; para-Hydroxybenzoic acid; 4-hydroxybenzoic acid; 4-Hydroxybenzoic Acid; p-Salicyclic Acid; 4-Carboxyphenol; P-Hydroxybenzoic Acid; 4-Hydroxybenzoic acid; p-Salicylic Acid; Paraben-acid; p-Carboxyphenol; p-Hydroxybenzoic Acid; NSC 4961; p-Salicylic Acid

登记号

• CAS号: 99-96-7
• EC号: 202-804-9
• MDL号: MFCD00002547
• Beilstein号: 970950
• 默克索引号: 144812
• PubChem SID: 160967292; 24854406; 46504662; 24901961; 24895495
• PubChem CID: 135
• CHEBI ID: 30763
• CHEMBL: 441343
• Chemspider ID: 132
• DrugBank ID: DB04242
• FEMA编号: 3986
• KEGG ID: C00156
• 维基百科标题: 4-Hydroxybenzoic_acid
• 欧洲委员会编号: 0693
• Flavis Number: 8.04

理论计算性质

JChem

• 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: 13.296186 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

ALOGPS 2.1

• Log P: 1.58
• LOG S: -1.06
• 溶解度: 1.19e+01 g/l

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Powder; White Solid
• 熔点: 207-209°C; 213-217 °C(lit.); 214-215°C; 214–217 °C; 215°C; 215-217°C
• 闪点: 199°C(390°F)
• 密度: 1.46 g/cm3; 1.46 g/ml
• pKa: 4.48

安全信息

• 保存条件: Refrigerator; Room Temperature (15-30°C)
• RTECS编号: DH1925000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 1
• 危险公开号: 36/37/38
• 安全公开号: 26-36; 26-37
• TSCA收录: 是
• 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; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥99%; ≥99%; 95+%; 99%
• 级别: ReagentPlus®
• Pharmacopeia Traceability: traceable to USP 1609013
• 线性分子式: HOC6H4CO2H
• 分类: Genuine Natural Compounds

详细说明

MP Biomedicals - 05215589

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02102577

Crystalline
Purity: 99+%
NOT FOR EXPORT

DrugBank - DB04242

Drug information: experimental

Sigma Aldrich - H20059

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
包装
1 kg in poly bottle
100, 500 g in poly bottle
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - 240141

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
包装
50 g in poly bottle
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

Toronto Research Chemicals - S088120

Acetylsalicylic Acid Impurity A.

参考文献

• Walter, M., et al.: Eur. J. Biochem., 1996, 239, 281 (1996)
• Bantignies, B., et al.: Plant Mol. Biol., 42, 871 (1996)
• Bais, H., et al.: J. Biol. Chem., 278, 32413 ( 2003), Finkler, C., et al.: Genetica, 124, 117 (1996)