3-(2-chloropropyl)-4,5-dimethoxybenzoic acid

• ChemBase ID: 252075
• Molecular Formular: C12H15ClO4
• Molecular Mass: 258.6981
• Monoisotopic Mass: 258.06588664
• SMILES: c1(c(c(cc(C(=O)O)c1)OC)OC)CC(Cl)C
• Canonical SMILES: COc1c(CC(Cl)C)cc(cc1OC)C(=O)O
• InChI: InChI=1S/C12H15ClO4/c1-7(13)4-8-5-9(12(14)15)6-10(16-2)11(8)17-3/h5-7H,4H2,1-3H3,(H,14,15)
• InChIKey: GWVLZGIQZSLWOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloropropyl)-4,5-dimethoxybenzoic acid
• IUPAC Traditional name: 3-(2-chloropropyl)-4,5-dimethoxybenzoic acid
• Synonyms: 3-(2-chloropropyl)-4,5-dimethoxybenzoic acid

Database IDs

• MDL Number: MFCD07850255
• PubChem SID: 164307985
• PubChem CID: 16227090

CALCULATED PROPERTIES

• Acid pKa: 4.136395
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2289085
• LogD (pH = 7.4): -0.4677441
• Log P: 2.6079645
• Molar Refractivity: 65.2813 cm^3
• Polarizability: 25.036776 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 2.935

Product Information

• Purity: 95%