methyl 3-hydroxy-4-methoxybenzoate

• ChemBase ID: 43348
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: C(=O)(c1cc(c(cc1)OC)O)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)O)OC
• InChI: InChI=1S/C9H10O4/c1-12-8-4-3-6(5-7(8)10)9(11)13-2/h3-5,10H,1-2H3
• InChIKey: QXOXUEFXRSIYSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxy-4-methoxybenzoate
• IUPAC Traditional name: methyl 3-hydroxy-4-methoxybenzoate
• Synonyms: 2-Methoxy-5-(methoxycarbonyl)phenol; 2-Hydroxy-4-(methoxycarbonyl)anisole; Methyl isovanillate; Methyl 3-hydroxy-4-methoxybenzoate; Methyl 3-hydroxy-4-methoxybenzoate; Methyl 3-hydroxy-4-methoxybenzenecarboxylate; Methyl-3-hydroxy-4-Methoxybenzoate; 3-羟基-4-甲氧基苯甲酸甲酯

Database IDs

• CAS Number: 6702-50-7
• MDL Number: MFCD01321262
• PubChem SID: 24870673; 162048111
• PubChem CID: 4056967

CALCULATED PROPERTIES

• Acid pKa: 9.599883
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5154519
• LogD (pH = 7.4): 1.5127745
• Log P: 1.5154862
• Molar Refractivity: 46.5274 cm^3
• Polarizability: 17.916235 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 67 °C; 64-67 °C(lit.); 64-67°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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+%; 97%; 98%
• Linear Formula: HOC6H3(OCH3)CO2CH3

DETAILS

Sigma Aldrich - 470708

Packaging
1 g in glass bottle