2-(2-phenoxyphenyl)acetic acid

• ChemBase ID: 9441
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: c1ccc(c(c1)CC(=O)O)Oc1ccccc1
• Canonical SMILES: OC(=O)Cc1ccccc1Oc1ccccc1
• InChI: InChI=1S/C14H12O3/c15-14(16)10-11-6-4-5-9-13(11)17-12-7-2-1-3-8-12/h1-9H,10H2,(H,15,16)
• InChIKey: CWWCQGGNKDBSNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenoxyphenyl)acetic acid
• IUPAC Traditional name: (2-phenoxyphenyl)acetic acid
• Synonyms: 2-Phenoxyphenylacetic acid

Database IDs

• CAS Number: 25563-02-4
• MDL Number: MFCD00079778
• PubChem SID: 160972748
• PubChem CID: 141222

CALCULATED PROPERTIES

• Acid pKa: 3.9871302
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5894395
• LogD (pH = 7.4): -0.055123996
• Log P: 3.1112814
• Molar Refractivity: 63.6064 cm^3
• Polarizability: 24.84322 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-91°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%