3-chloro-5-methoxy-4-(2-methylpropoxy)benzoic acid

• ChemBase ID: 234620
• Molecular Formular: C12H15ClO4
• Molecular Mass: 258.6981
• Monoisotopic Mass: 258.06588664
• SMILES: c1(c(cc(C(=O)O)cc1OC)Cl)OCC(C)C
• Canonical SMILES: COc1cc(cc(c1OCC(C)C)Cl)C(=O)O
• InChI: InChI=1S/C12H15ClO4/c1-7(2)6-17-11-9(13)4-8(12(14)15)5-10(11)16-3/h4-5,7H,6H2,1-3H3,(H,14,15)
• InChIKey: ADUPEEQMQRYTAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoic acid
• IUPAC Traditional name: 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoic acid
• Synonyms: 3-chloro-4-isobutoxy-5-methoxybenzoic acid

Database IDs

• MDL Number: MFCD06335195
• PubChem SID: 164290530
• PubChem CID: 2115236

CALCULATED PROPERTIES

• Acid pKa: 3.9746478
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6299971
• LogD (pH = 7.4): -0.00959642
• Log P: 3.163834
• Molar Refractivity: 64.7896 cm^3
• Polarizability: 25.179846 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.623

Product Information

• Purity: 95%