4-methoxy-3-(propan-2-yl)benzoic acid

• ChemBase ID: 245244
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: c1(cc(C(=O)O)ccc1OC)C(C)C
• Canonical SMILES: COc1ccc(cc1C(C)C)C(=O)O
• InChI: InChI=1S/C11H14O3/c1-7(2)9-6-8(11(12)13)4-5-10(9)14-3/h4-7H,1-3H3,(H,12,13)
• InChIKey: PQDZTSSEWJIYOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-(propan-2-yl)benzoic acid
• IUPAC Traditional name: 3-isopropyl-4-methoxybenzoic acid
• Synonyms: 4-methoxy-3-(propan-2-yl)benzoic acid

Database IDs

• MDL Number: MFCD16303871
• PubChem SID: 164301154
• PubChem CID: 15052597

CALCULATED PROPERTIES

• Acid pKa: 4.3608556
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5503542
• LogD (pH = 7.4): -0.19969879
• Log P: 2.7181666
• Molar Refractivity: 53.9682 cm^3
• Polarizability: 20.621515 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 3.05

Product Information

• Purity: 95%