3-(methoxycarbonyl)-5-methylbenzoic acid

• ChemBase ID: 90029
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: O=C(c1cc(cc(c1)C)C(=O)OC)O
• Canonical SMILES: COC(=O)c1cc(C)cc(c1)C(=O)O
• InChI: InChI=1S/C10H10O4/c1-6-3-7(9(11)12)5-8(4-6)10(13)14-2/h3-5H,1-2H3,(H,11,12)
• InChIKey: DJSIZJKPKTXMII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methoxycarbonyl)-5-methylbenzoic acid
• IUPAC Traditional name: 3-(methoxycarbonyl)-5-methylbenzoic acid
• Synonyms: 3-METHOXYCARBONYL-5-METHYLBENZOIC ACID; 3-(methoxycarbonyl)-5-methylbenzoic acid; 3-Methoxycarbonyl-5-methylbenzoic acid 98%

Database IDs

• CAS Number: 167299-68-5
• MDL Number: MFCD07363803
• PubChem SID: 162076884
• PubChem CID: 7210836

CALCULATED PROPERTIES

• Acid pKa: 3.8513238
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4950838
• LogD (pH = 7.4): -1.0903314
• Log P: 2.147727
• Molar Refractivity: 50.3807 cm^3
• Polarizability: 18.891436 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-158°C
• Hydrophobicity(logP): 2.531

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95%; 98%