4-butoxy-3-chloro-5-methoxybenzoic acid

• ChemBase ID: 236058
• Molecular Formular: C12H15ClO4
• Molecular Mass: 258.6981
• Monoisotopic Mass: 258.06588664
• SMILES: c1(c(cc(C(=O)O)cc1OC)Cl)OCCCC
• Canonical SMILES: CCCCOc1c(Cl)cc(cc1OC)C(=O)O
• InChI: InChI=1S/C12H15ClO4/c1-3-4-5-17-11-9(13)6-8(12(14)15)7-10(11)16-2/h6-7H,3-5H2,1-2H3,(H,14,15)
• InChIKey: GEFFQWTVLBEQKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butoxy-3-chloro-5-methoxybenzoic acid
• IUPAC Traditional name: 4-butoxy-3-chloro-5-methoxybenzoic acid
• Synonyms: 4-butoxy-3-chloro-5-methoxybenzoic acid

Database IDs

• CAS Number: 955-36-2
• MDL Number: MFCD05740306
• PubChem SID: 164291968
• PubChem CID: 1817881

CALCULATED PROPERTIES

• Acid pKa: 3.974983
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7099154
• LogD (pH = 7.4): 0.07018701
• Log P: 3.24343
• Molar Refractivity: 64.919 cm^3
• Polarizability: 25.179852 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.753

Product Information

• Purity: 95%