3-methoxy-4-(prop-2-en-1-yloxy)benzoic acid

• ChemBase ID: 251875
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: C(=O)(c1cc(c(cc1)OCC=C)OC)O
• Canonical SMILES: C=CCOc1ccc(cc1OC)C(=O)O
• InChI: InChI=1S/C11H12O4/c1-3-6-15-9-5-4-8(11(12)13)7-10(9)14-2/h3-5,7H,1,6H2,2H3,(H,12,13)
• InChIKey: JAQPASQMIRCHIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-(prop-2-en-1-yloxy)benzoic acid
• IUPAC Traditional name: 3-methoxy-4-(prop-2-en-1-yloxy)benzoic acid
• Synonyms: 4-(allyloxy)-3-methoxybenzoic acid

Database IDs

• CAS Number: 22280-97-3
• MDL Number: MFCD07398697
• PubChem SID: 164307785
• PubChem CID: 6462215

CALCULATED PROPERTIES

• Acid pKa: 4.133637
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6650545
• LogD (pH = 7.4): -1.0307578
• Log P: 2.046736
• Molar Refractivity: 55.4033 cm^3
• Polarizability: 21.154818 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 2.439

Product Information

• Purity: 95%