1-phenoxy-2-(trifluoromethyl)benzene

• ChemBase ID: 66107
• Molecular Formular: C13H9F3O
• Molecular Mass: 238.2051696
• Monoisotopic Mass: 238.06054957
• SMILES: C(c1c(cccc1)Oc1ccccc1)(F)(F)F
• Canonical SMILES: FC(c1ccccc1Oc1ccccc1)(F)F
• InChI: InChI=1S/C13H9F3O/c14-13(15,16)11-8-4-5-9-12(11)17-10-6-2-1-3-7-10/h1-9H
• InChIKey: SMETWUJPGDWRTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenoxy-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-phenoxy-2-(trifluoromethyl)benzene
• Synonyms: 2-Phenoxybenzotrifluoride

Database IDs

• MDL Number: MFCD14525537
• PubChem SID: 162031846
• PubChem CID: 10331749

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: 21.669569 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%