methyl 2-hydroxy-3-methylbenzoate

• ChemBase ID: 86812
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: O=C(c1cccc(c1O)C)OC
• Canonical SMILES: COC(=O)c1cccc(c1O)C
• InChI: InChI=1S/C9H10O3/c1-6-4-3-5-7(8(6)10)9(11)12-2/h3-5,10H,1-2H3
• InChIKey: SUHLUMKZPUMAFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-3-methylbenzoate
• IUPAC Traditional name: methyl 2-hydroxy-3-methylbenzoate
• Synonyms: methyl 2-hydroxy-3-methylbenzoate; 2-Hydroxy-3-methylbenzoic acid methyl ester; Methyl 3-methylsalicylate; Methyl 2-hydroxy-3-methylbenzoate; 2-羟基-3-甲基苯甲酸甲酯

Database IDs

• CAS Number: 23287-26-5
• EC Number: 245-557-2
• MDL Number: MFCD00020051
• PubChem SID: 162073928
• PubChem CID: 31835

CALCULATED PROPERTIES

• Acid pKa: 10.101109
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.836568
• LogD (pH = 7.4): 2.8357217
• Log P: 2.8365788
• Molar Refractivity: 45.1054 cm^3
• Polarizability: 17.13166 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28-30°C
• Boiling Point: 234-236°C

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H303
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%