2-(4-chlorophenoxy)pentanoic acid

• ChemBase ID: 311252
• Molecular Formular: C11H13ClO3
• Molecular Mass: 228.67212
• Monoisotopic Mass: 228.05532196
• SMILES: C(=O)(C(Oc1ccc(Cl)cc1)CCC)O
• Canonical SMILES: CCCC(C(=O)O)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C11H13ClO3/c1-2-3-10(11(13)14)15-9-6-4-8(12)5-7-9/h4-7,10H,2-3H2,1H3,(H,13,14)
• InChIKey: CBGZZDWFWLXZEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenoxy)pentanoic acid
• IUPAC Traditional name: 2-(4-chlorophenoxy)pentanoic acid
• Synonyms: 2-(4-chlorophenoxy)pentanoic acid

Database IDs

• CAS Number: 119061-16-4
• MDL Number: MFCD02295839

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4878347
• LogD (pH = 7.4): 0.072923735
• Log P: 3.4334579
• Molar Refractivity: 57.0295 cm^3
• Polarizability: 22.62546 Å^3
• Polar Surface Area: 46.53 Å^2