2-(4-chlorophenoxy)butanoic acid

• ChemBase ID: 25693
• Molecular Formular: C10H11ClO3
• Molecular Mass: 214.64554
• Monoisotopic Mass: 214.03967189
• SMILES: C(=O)(C(Oc1ccc(Cl)cc1)CC)O
• Canonical SMILES: CCC(C(=O)O)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C10H11ClO3/c1-2-9(10(12)13)14-8-5-3-7(11)4-6-8/h3-6,9H,2H2,1H3,(H,12,13)
• InChIKey: CEJKAKCQVUWNNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02295734
• PubChem SID: 160989000
• PubChem CID: 151501

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.9157551
• LogD (pH = 7.4): -0.41016182
• Log P: 2.9888892
• Molar Refractivity: 52.4285 cm^3
• Polarizability: 20.796778 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.4150932
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false