2-(2-chloro-4-phenylphenoxy)acetic acid

• ChemBase ID: 249268
• Molecular Formular: C14H11ClO3
• Molecular Mass: 262.68834
• Monoisotopic Mass: 262.03967189
• SMILES: c1(cc(c(OCC(=O)O)cc1)Cl)c1ccccc1
• Canonical SMILES: OC(=O)COc1ccc(cc1Cl)c1ccccc1
• InChI: InChI=1S/C14H11ClO3/c15-12-8-11(10-4-2-1-3-5-10)6-7-13(12)18-9-14(16)17/h1-8H,9H2,(H,16,17)
• InChIKey: UQRLYDDCHNEFAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-phenylphenoxy)acetic acid
• IUPAC Traditional name: 2-chloro-4-phenylphenoxyacetic acid
• Synonyms: [(3-chloro-1,1'-biphenyl-4-yl)oxy]acetic acid

Database IDs

• CAS Number: 20292-28-8
• MDL Number: MFCD06655657
• PubChem SID: 164305178
• PubChem CID: 4962227

CALCULATED PROPERTIES

• Acid pKa: 3.564477
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6152195
• LogD (pH = 7.4): 0.18971945
• Log P: 3.544828
• Molar Refractivity: 68.5468 cm^3
• Polarizability: 28.018959 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.861

Product Information

• Purity: 95%