4-(3-chlorophenoxy)butanoic acid

• ChemBase ID: 812850
• Molecular Formular: C10H11ClO3
• Molecular Mass: 214.64554
• Monoisotopic Mass: 214.03967189
• SMILES: C(=O)(CCCOc1cc(ccc1)Cl)O
• Canonical SMILES: OC(=O)CCCOc1cccc(c1)Cl
• InChI: InChI=1S/C10H11ClO3/c11-8-3-1-4-9(7-8)14-6-2-5-10(12)13/h1,3-4,7H,2,5-6H2,(H,12,13)
• InChIKey: CAQCSGKAOBSSJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chlorophenoxy)butanoic acid
• IUPAC Traditional name: 4-(3-chlorophenoxy)butanoic acid
• Synonyms: 4-(3-CHLORO-PHENOXY)-BUTYRIC ACID

Database IDs

• CAS Number: 5057-51-2

CALCULATED PROPERTIES

• Acid pKa: 3.8873243
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.80536115
• LogD (pH = 7.4): -0.7968174
• Log P: 2.4232764
• Molar Refractivity: 52.865 cm^3
• Polarizability: 20.80579 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%