2-(3-chlorophenoxy)butanoic acid

• ChemBase ID: 25686
• Molecular Formular: C10H11ClO3
• Molecular Mass: 214.64554
• Monoisotopic Mass: 214.03967189
• SMILES: C(=O)(C(Oc1cc(Cl)ccc1)CC)O
• Canonical SMILES: CCC(C(=O)O)Oc1cccc(c1)Cl
• InChI: InChI=1S/C10H11ClO3/c1-2-9(10(12)13)14-8-5-3-4-7(11)6-8/h3-6,9H,2H2,1H3,(H,12,13)
• InChIKey: LTNOFNYWTSJBRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenoxy)butanoic acid
• IUPAC Traditional name: 2-(3-chlorophenoxy)butanoic acid
• Synonyms: 2-(3-Chlorophenoxy)butanoic acid

Database IDs

• MDL Number: MFCD02295733
• PubChem SID: 160988993
• PubChem CID: 17605816

CALCULATED PROPERTIES

• Acid pKa: 3.4166584
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9172533
• LogD (pH = 7.4): -0.4097553
• Log P: 2.9888892
• Molar Refractivity: 52.4285 cm^3
• Polarizability: 20.8052 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false