methyl 5-hydroxy-2-methylbenzoate

• ChemBase ID: 52893
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: c1(cc(ccc1C)O)C(=O)OC
• Canonical SMILES: Cc1ccc(cc1C(=O)OC)O
• InChI: InChI=1S/C9H10O3/c1-6-3-4-7(10)5-8(6)9(11)12-2/h3-5,10H,1-2H3
• InChIKey: XRTIUIMAICRVLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-hydroxy-2-methylbenzoate
• IUPAC Traditional name: methyl 5-hydroxy-2-methylbenzoate
• Synonyms: Methyl 5-hydroxy-2-methylbenzoate

Database IDs

• CAS Number: 73505-48-3
• MDL Number: MFCD11226199
• PubChem SID: 162057656
• PubChem CID: 13929055

CALCULATED PROPERTIES

• Acid pKa: 9.606074
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1865451
• LogD (pH = 7.4): 2.1839018
• Log P: 2.1865788
• Molar Refractivity: 45.1054 cm^3
• Polarizability: 17.12919 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%