2-(4-phenylphenyl)acetic acid; formaldehyde

• ChemBase ID: 297671
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: C=O.c1ccc(cc1)c1ccc(cc1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccc(cc1)c1ccccc1.C=O
• InChI: InChI=1S/C14H12O2.CH2O/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;1-2/h1-9H,10H2,(H,15,16);1H2
• InChIKey: PFZJXBPMJYOOOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-phenylphenyl)acetic acid; formaldehyde
• IUPAC Traditional name: felbinac; formaldehyde
• Synonyms: 4-Benzyloxyphenylacetic acid; 4-苄氧基苯乙酸

Database IDs

• CAS Number: 6547-53-1
• EC Number: 229-463-9
• MDL Number: MFCD00017540
• PubChem SID: 180683202
• PubChem CID: 73995220

CALCULATED PROPERTIES

• Acid pKa: 4.713691
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.406904
• LogD (pH = 7.4): 0.62925225
• Log P: 3.2582195
• Molar Refractivity: 62.5018 cm^3
• Polarizability: 25.513988 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%