3-chloro-5-methoxy-4-(3-methylbutoxy)benzoic acid

• ChemBase ID: 234679
• Molecular Formular: C13H17ClO4
• Molecular Mass: 272.72468
• Monoisotopic Mass: 272.0815367
• SMILES: c1(c(cc(C(=O)O)cc1OC)Cl)OCCC(C)C
• Canonical SMILES: COc1cc(cc(c1OCCC(C)C)Cl)C(=O)O
• InChI: InChI=1S/C13H17ClO4/c1-8(2)4-5-18-12-10(14)6-9(13(15)16)7-11(12)17-3/h6-8H,4-5H2,1-3H3,(H,15,16)
• InChIKey: ZCRSVQBSDNJUGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoic acid
• IUPAC Traditional name: 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoic acid
• Synonyms: 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoic acid

Database IDs

• MDL Number: MFCD06336978
• PubChem SID: 164290589
• PubChem CID: 2120075

CALCULATED PROPERTIES

• Acid pKa: 3.9749696
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9969215
• LogD (pH = 7.4): 0.35719857
• Log P: 3.530449
• Molar Refractivity: 69.4676 cm^3
• Polarizability: 27.007841 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.152

Product Information

• Purity: 95%