2-hydroxy-6-methoxybenzoic acid

• ChemBase ID: 77219
• Molecular Formular: C8H8O4
• Molecular Mass: 168.14672
• Monoisotopic Mass: 168.04225874
• SMILES: OC(=O)c1c(cccc1OC)O
• Canonical SMILES: COc1cccc(c1C(=O)O)O
• InChI: InChI=1S/C8H8O4/c1-12-6-4-2-3-5(9)7(6)8(10)11/h2-4,9H,1H3,(H,10,11)
• InChIKey: AAUQLHHARJUJEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-6-methoxybenzoic acid
• IUPAC Traditional name: 2-hydroxy-6-methoxybenzoic acid
• Synonyms: 6-Methoxysalicylic acid; 2-Carboxy-3-methoxyphenol; 2-Carboxy-3-hydroxyanisole; 6-Hydroxy-o-anisic acid; 2-Hydroxy-6-methoxybenzoic acid; 2-Hydroxy-6-methoxybenzoic acid; 6-Methoxysalicylic acid; 2-羟基-6-甲氧基苯甲酸; 6-甲氧基水杨酸

Database IDs

• CAS Number: 3147-64-6
• MDL Number: MFCD00674090
• PubChem SID: 162042092; 24870142
• PubChem CID: 591524

CALCULATED PROPERTIES

• Acid pKa: 2.4509938
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1056981
• LogD (pH = 7.4): -1.6936581
• Log P: 1.8195921
• Molar Refractivity: 41.7583 cm^3
• Polarizability: 15.854571 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-138 °C(lit.); 134-138°C; 134-138°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: 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-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%
• Linear Formula: CH3OC6H3(OH)CO2H

DETAILS

Sigma Aldrich - 464139

Packaging
1, 10 g in glass bottle