2-hydroxy-4-methoxybenzoic acid

• ChemBase ID: 77217
• Molecular Formular: C8H8O4
• Molecular Mass: 168.14672
• Monoisotopic Mass: 168.04225874
• SMILES: OC(=O)c1c(cc(cc1)OC)O
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)O
• InChI: InChI=1S/C8H8O4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)
• InChIKey: MRIXVKKOHPQOFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-methoxybenzoic acid
• IUPAC Traditional name: 2-hydroxy-4-methoxybenzoic acid
• Synonyms: 4-Methoxysalicylic acid; 2-Hydroxy-4-methoxybenzoic acid; 2-Hydroxy-4-methoxybenzoic acid; 4-甲氧基水杨酸; 2-羟基-4-甲氧基苯甲酸

Database IDs

• CAS Number: 2237-36-7
• EC Number: 218-801-0
• MDL Number: MFCD00002450
• PubChem SID: 162042090; 24850448
• PubChem CID: 75231

CALCULATED PROPERTIES

• Acid pKa: 3.0857306
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5642519
• LogD (pH = 7.4): -1.6438937
• Log P: 1.8195921
• Molar Refractivity: 41.7583 cm^3
• Polarizability: 15.852018 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-159 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: CH3OC6H3(OH)CO2H

DETAILS

Sigma Aldrich - 173479

Packaging
10, 50 g in poly bottle