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

• ChemBase ID: 37200
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: c1cc(cc(c1OC(C)C)OC)C(=O)O
• Canonical SMILES: COc1cc(ccc1OC(C)C)C(=O)O
• InChI: InChI=1S/C11H14O4/c1-7(2)15-9-5-4-8(11(12)13)6-10(9)14-3/h4-7H,1-3H3,(H,12,13)
• InChIKey: JIDRJYBQEIPGRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-(propan-2-yloxy)benzoic acid
• IUPAC Traditional name: 4-isopropoxy-3-methoxybenzoic acid
• Synonyms: 4-Isopropoxy-3-methoxy-benzoic acid; 4-Isopropoxy-3-methoxybenzoic acid

Database IDs

• CAS Number: 3535-33-9
• MDL Number: MFCD01993664
• PubChem SID: 161000507
• PubChem CID: 2063915

CALCULATED PROPERTIES

• Acid pKa: 4.1354213
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7088864
• LogD (pH = 7.4): -0.9874701
• Log P: 2.088869
• Molar Refractivity: 55.408 cm^3
• Polarizability: 21.40196 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 2.503

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%