4-butoxy-3-chloro-5-ethoxybenzoic acid

• ChemBase ID: 234697
• Molecular Formular: C13H17ClO4
• Molecular Mass: 272.72468
• Monoisotopic Mass: 272.0815367
• SMILES: c1(c(cc(C(=O)O)cc1OCC)Cl)OCCCC
• Canonical SMILES: CCCCOc1c(Cl)cc(cc1OCC)C(=O)O
• InChI: InChI=1S/C13H17ClO4/c1-3-5-6-18-12-10(14)7-9(13(15)16)8-11(12)17-4-2/h7-8H,3-6H2,1-2H3,(H,15,16)
• InChIKey: GDSHBAGQRADQSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06337009
• PubChem SID: 164290607
• PubChem CID: 2120123

CALCULATED PROPERTIES

• Acid pKa: 3.9742253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.065995
• LogD (pH = 7.4): 0.42657122
• Log P: 3.6002378
• Molar Refractivity: 69.6676 cm^3
• Polarizability: 27.007706 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 4.282

Product Information

• Purity: 95%