1-fluoro-2-(trifluoromethoxy)benzene

• ChemBase ID: 9171
• Molecular Formular: C7H4F4O
• Molecular Mass: 180.0996728
• Monoisotopic Mass: 180.01982763
• SMILES: c1ccc(c(c1)F)OC(F)(F)F
• Canonical SMILES: Fc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C7H4F4O/c8-5-3-1-2-4-6(5)12-7(9,10)11/h1-4H
• InChIKey: UKRYEFFTFFRSPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-2-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-fluoro-2-(trifluoromethoxy)benzene
• Synonyms: 2-(Trifluoromethoxy)fluorobenzene; 2-(Trifluoromethoxy)fluorobenzene 98%; 2-(Trifluoromethoxy)fluorobenzene; 1-Fluoro-2-(trifluoromethoxy)benzene; 1-氟-2-(三氟甲氧基)苯

Database IDs

• CAS Number: 2106-18-5
• MDL Number: MFCD00236322
• PubChem SID: 160972478
• PubChem CID: 2777283

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: 12.220007 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: FLAMMABLE; Flammable/Irritant
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: II
• Risk Statements: 11-36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H224-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 97+%