4-ethoxy-3-methylbenzoic acid

• ChemBase ID: 273589
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(=O)(c1cc(c(cc1)OCC)C)O
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)O
• InChI: InChI=1S/C10H12O3/c1-3-13-9-5-4-8(10(11)12)6-7(9)2/h4-6H,3H2,1-2H3,(H,11,12)
• InChIKey: TXBBASAAFCRUQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-3-methylbenzoic acid
• IUPAC Traditional name: 4-ethoxy-3-methylbenzoic acid
• Synonyms: 4-ethoxy-3-methylbenzoic acid

Database IDs

• MDL Number: MFCD13920122
• PubChem SID: 164329499
• PubChem CID: 30147527

CALCULATED PROPERTIES

• Acid pKa: 4.3663125
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1806377
• LogD (pH = 7.4): -0.57035387
• Log P: 2.343387
• Molar Refractivity: 49.5672 cm^3
• Polarizability: 18.78663 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 3.052

Product Information

• Purity: 95%