methyl 2-hydroxy-4-methoxybenzoate

• ChemBase ID: 92189
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: O(C(=O)c1c(cc(cc1)OC)O)C
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)OC
• InChI: InChI=1S/C9H10O4/c1-12-6-3-4-7(8(10)5-6)9(11)13-2/h3-5,10H,1-2H3
• InChIKey: ZICRWXFGZCVTBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-4-methoxybenzoate
• IUPAC Traditional name: methyl 2-hydroxy-4-methoxybenzoate
• Synonyms: Methyl 2-hydroxy-4-methoxybenzoate; Methyl 4-methoxysalicylate; Methyl 4-methoxysalicylate; Methyl 2-hydroxy-4-methoxybenzoate 98%; 2-Hydroxy-4-methoxybenzoic acid methyl ester; Methyl 2-hydroxy-4-methoxybenzoate; methyl 2-hydroxy-4-methoxybenzoate; 2-羟基-4-甲氧基苯甲酸甲酯; 4-甲氧基水杨酸甲酯; 2-羟基-4-甲氧基苯甲酸甲酯

Database IDs

• CAS Number: 5446-02-6
• EC Number: 226-657-5
• MDL Number: MFCD00008424
• Beilstein Number: 2691644
• PubChem SID: 24850464; 162078887
• PubChem CID: 79523

CALCULATED PROPERTIES

• Acid pKa: 9.627997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1654541
• LogD (pH = 7.4): 2.1629457
• Log P: 2.165486
• Molar Refractivity: 46.5274 cm^3
• Polarizability: 17.916916 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C; 47-51°C; 49-51°C; 50-53 °C(lit.)
• Boiling Point: 134°C/7mm
• Flash Point: 113 °C; 235.4 °F
• Hydrophobicity(logP): 2.393

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39; 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-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Linear Formula: CH3OC6H3(OH)CO2CH3

DETAILS

Sigma Aldrich - 173681

Packaging
10 g in glass bottle