1-phenyl-4-(trifluoromethyl)benzene

• ChemBase ID: 29796
• Molecular Formular: C13H9F3
• Molecular Mass: 222.2057696
• Monoisotopic Mass: 222.06563495
• SMILES: c1(ccc(cc1)C(F)(F)F)c1ccccc1
• Canonical SMILES: FC(c1ccc(cc1)c1ccccc1)(F)F
• InChI: InChI=1S/C13H9F3/c14-13(15,16)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
• InChIKey: OUMKBAHMPRLISR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-phenyl-4-(trifluoromethyl)benzene
• Synonyms: 4-(Trifluoromethyl)biphenyl

Database IDs

• CAS Number: 398-36-7
• MDL Number: MFCD03412287
• PubChem SID: 160993103
• PubChem CID: 9877863

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.4983196
• LogD (pH = 7.4): 4.4983196
• Log P: 4.4983196
• Molar Refractivity: 57.1679 cm^3
• Polarizability: 22.1694 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%