1-phenoxy-3-(trifluoromethyl)benzene

• ChemBase ID: 66063
• Molecular Formular: C13H9F3O
• Molecular Mass: 238.2051696
• Monoisotopic Mass: 238.06054957
• SMILES: c1(cc(ccc1)C(F)(F)F)Oc1ccccc1
• Canonical SMILES: FC(c1cccc(c1)Oc1ccccc1)(F)F
• InChI: InChI=1S/C13H9F3O/c14-13(15,16)10-5-4-8-12(9-10)17-11-6-2-1-3-7-11/h1-9H
• InChIKey: NCKLXFNNEBEKEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenoxy-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-phenoxy-3-(trifluoromethyl)benzene
• Synonyms: 3-(Trifluoromethyl)diphenylether; 1-Phenoxy-3-(trifluoromethyl)benzene

Database IDs

• CAS Number: 330-58-5
• MDL Number: MFCD12032175
• PubChem SID: 162031802
• PubChem CID: 13667459

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3513813
• LogD (pH = 7.4): 4.3513813
• Log P: 4.3513813
• Molar Refractivity: 58.2725 cm^3
• Polarizability: 21.668945 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%