1-fluoro-3-(trifluoromethoxy)benzene

• ChemBase ID: 11788
• Molecular Formular: C7H4F4O
• Molecular Mass: 180.0996728
• Monoisotopic Mass: 180.01982763
• SMILES: c1cc(cc(c1)F)OC(F)(F)F
• Canonical SMILES: Fc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C7H4F4O/c8-5-2-1-3-6(4-5)12-7(9,10)11/h1-4H
• InChIKey: AUKDFDQPJWJEDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-3-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-fluoro-3-(trifluoromethoxy)benzene
• Synonyms: 3-(Trifluoromethoxy)fluorobenzene; 1-Fluoro-3-(trifluoromethoxy)benzene; alpha,alpha,alpha,3-Tetrafluoroanisole; 1-fluoro-3-(trifluoromethoxy)benzene

Database IDs

• CAS Number: 1077-01-6
• MDL Number: MFCD00236323
• PubChem SID: 160975095
• PubChem CID: 2777286

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5470593
• LogD (pH = 7.4): 3.5470593
• Log P: 3.5470593
• Molar Refractivity: 29.3447 cm^3
• Polarizability: 12.219808 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105°C
• Density: 1.33
• Refractive Index: 1.39
• Hydrophobicity(logP): 3.453

Safety Information

• Storage Warning: FLAMMABLE; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 98%