4-methoxy-3-propoxybenzoic acid

• ChemBase ID: 74151
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: OC(=O)c1cc(c(cc1)OC)OCCC
• Canonical SMILES: COc1ccc(cc1OCCC)C(=O)O
• InChI: InChI=1S/C11H14O4/c1-3-6-15-10-7-8(11(12)13)4-5-9(10)14-2/h4-5,7H,3,6H2,1-2H3,(H,12,13)
• InChIKey: PGFBXGVRMFTYGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-propoxybenzoic acid
• IUPAC Traditional name: 4-methoxy-3-propoxybenzoic acid
• Synonyms: 4-Carboxy-2-propoxyanisole; 4-Methoxy-3-propoxybenzoic acid

Database IDs

• CAS Number: 5922-57-6
• MDL Number: MFCD00831063
• PubChem SID: 162039070
• PubChem CID: 2736772

CALCULATED PROPERTIES

• Acid pKa: 4.141853
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8209537
• LogD (pH = 7.4): -0.87734824
• Log P: 2.1948166
• Molar Refractivity: 55.5132 cm^3
• Polarizability: 21.40209 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-153°C

Safety Information

• Storage Warning: Irritant