2-(5-chloro-2-phenoxyphenyl)acetic acid

• ChemBase ID: 44465
• Molecular Formular: C14H11ClO3
• Molecular Mass: 262.68834
• Monoisotopic Mass: 262.03967189
• SMILES: c1(c(Oc2ccccc2)ccc(c1)Cl)CC(=O)O
• Canonical SMILES: OC(=O)Cc1cc(Cl)ccc1Oc1ccccc1
• InChI: InChI=1S/C14H11ClO3/c15-11-6-7-13(10(8-11)9-14(16)17)18-12-4-2-1-3-5-12/h1-8H,9H2,(H,16,17)
• InChIKey: PKMKNEIUKHPJAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-2-phenoxyphenyl)acetic acid
• IUPAC Traditional name: (5-chloro-2-phenoxyphenyl)acetic acid
• Synonyms: 2-(5-Chloro-2-phenoxyphenyl)acetic acid; 5-Chloro-2-phenoxyphenylacetic acid

Database IDs

• CAS Number: 70958-20-2
• MDL Number: MFCD07368830
• PubChem SID: 162049228
• PubChem CID: 12765114

CALCULATED PROPERTIES

• Acid pKa: 3.7380779
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9533087
• LogD (pH = 7.4): 0.42559662
• Log P: 3.715326
• Molar Refractivity: 68.4112 cm^3
• Polarizability: 26.71788 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125 °C; 123-125°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%