5-(3-chlorophenoxy)pentanoic acid

• ChemBase ID: 799217
• Molecular Formular: C11H13ClO3
• Molecular Mass: 228.67212
• Monoisotopic Mass: 228.05532196
• SMILES: C(=O)(CCCCOc1cc(ccc1)Cl)O
• Canonical SMILES: OC(=O)CCCCOc1cccc(c1)Cl
• InChI: InChI=1S/C11H13ClO3/c12-9-4-3-5-10(8-9)15-7-2-1-6-11(13)14/h3-5,8H,1-2,6-7H2,(H,13,14)
• InChIKey: GHDJNPDNWTXTND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-chlorophenoxy)pentanoic acid
• IUPAC Traditional name: 5-(3-chlorophenoxy)pentanoic acid
• Synonyms: 5-(3-chlorophenoxy)pentanoic acid

Database IDs

• CAS Number: 7170-52-7

CALCULATED PROPERTIES

• Acid pKa: 3.9471924
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3076022
• LogD (pH = 7.4): -0.3207263
• Log P: 2.867845
• Molar Refractivity: 57.466 cm^3
• Polarizability: 22.634542 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%