3-hydroxy-4-methoxybenzoic acid

• ChemBase ID: 58575
• Molecular Formular: C8H8O4
• Molecular Mass: 168.14672
• Monoisotopic Mass: 168.04225874
• SMILES: c1(c(ccc(c1)C(=O)O)OC)O
• Canonical SMILES: COc1ccc(cc1O)C(=O)O
• InChI: InChI=1S/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11)
• InChIKey: LBKFGYZQBSGRHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-methoxybenzoic acid
• IUPAC Traditional name: isovanillic acid
• Synonyms: 3-Hydroxy-4-methoxybenzoic acid; 3-Hydroxy-4-methoxybenzoic acid; 4-Carboxy-2-hydroxyanisole; Isovanillic acid; 2-Methoxy-5-carboxyphenol; 5-Carboxyguaiacol; 3-Hydroxy-p-anisic acid; 3-Hydroxy-4-methoxybenzoic acid; ISOVANILLIC ACID; Isovanillic acid; 3-羟基-4-甲氧基苯甲酸; 3-羟基-4-甲氧基苯甲酸; 异香草酸

Database IDs

• CAS Number: 645-08-9
• EC Number: 211-430-5
• MDL Number: MFCD00002507
• Beilstein Number: 2208365
• PubChem SID: 24853164; 162063338
• PubChem CID: 12575

CALCULATED PROPERTIES

• Acid pKa: 4.147477
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.19893521
• LogD (pH = 7.4): -1.9000602
• Log P: 1.1695921
• Molar Refractivity: 41.7583 cm^3
• Polarizability: 15.851354 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 253°C; 250-253 °C(lit.); 250-253°C; 251-255°C
• Hydrophobicity(logP): 1.355

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT; Irritant
• RTECS: BZ4850000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 97+%
• Linear Formula: HOC6H3(OCH3)CO2H
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 02155134

(3-Hydroxy-4-methoxybenzoic acid) Crystalline

Sigma Aldrich - 220108

Packaging
25 g in poly bottle
5 g in glass bottle