methyl 2-hydroxy-3-methoxybenzoate

• ChemBase ID: 146232
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: COc1cccc(c1O)C(=O)OC
• Canonical SMILES: COC(=O)c1cccc(c1O)OC
• InChI: InChI=1S/C9H10O4/c1-12-7-5-3-4-6(8(7)10)9(11)13-2/h3-5,10H,1-2H3
• InChIKey: BWRCJLJJIXYLNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-3-methoxybenzoate
• IUPAC Traditional name: methyl 2-hydroxy-3-methoxybenzoate
• Synonyms: methyl 2-hydroxy-3-methoxybenzoate; Methyl 2-hydroxy-3-methoxybenzoate; Methyl 3-methoxysalicylate; 2-羟基-3-甲氧基苯甲酸甲酯; 3-甲氧基水杨酸甲酯

Database IDs

• CAS Number: 6342-70-7
• EC Number: 228-737-5
• MDL Number: MFCD00239511
• PubChem SID: 162240431; 24868484
• PubChem CID: 80651

CALCULATED PROPERTIES

• Acid pKa: 10.27773
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.165479
• LogD (pH = 7.4): 2.164916
• Log P: 2.165486
• Molar Refractivity: 46.5274 cm^3
• Polarizability: 17.918821 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C; 65-68 °C(lit.)
• Hydrophobicity(logP): 2.143

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 95%; 95+%; 98%
• Linear Formula: CH3OC6H3(OH)CO2CH3

DETAILS

Sigma Aldrich - 449490

Packaging
10 g in poly bottle