5-(4-chlorophenoxy)pentanoic acid

• ChemBase ID: 31493
• Molecular Formular: C11H13ClO3
• Molecular Mass: 228.67212
• Monoisotopic Mass: 228.05532196
• SMILES: C(=O)(O)CCCCOc1ccc(Cl)cc1
• Canonical SMILES: OC(=O)CCCCOc1ccc(cc1)Cl
• InChI: InChI=1S/C11H13ClO3/c12-9-4-6-10(7-5-9)15-8-2-1-3-11(13)14/h4-7H,1-3,8H2,(H,13,14)
• InChIKey: DCZDRIPLJUPMKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenoxy)pentanoic acid
• IUPAC Traditional name: 5-(4-chlorophenoxy)pentanoic acid
• Synonyms: 5-(4-Chloro-phenoxy)-pentanoic acid

Database IDs

• MDL Number: MFCD00277096
• PubChem SID: 160994800
• PubChem CID: 2729061

CALCULATED PROPERTIES

• Acid pKa: 4.0996356
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4537545
• LogD (pH = 7.4): -0.23132296
• Log P: 2.867845
• Molar Refractivity: 57.466 cm^3
• Polarizability: 22.62581 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false