5-bromo-2-(trifluoromethoxy)benzonitrile

• ChemBase ID: 99322
• Molecular Formular: C8H3BrF3NO
• Molecular Mass: 266.0147296
• Monoisotopic Mass: 264.93501038
• SMILES: N#Cc1c(ccc(c1)Br)OC(F)(F)F
• Canonical SMILES: N#Cc1cc(Br)ccc1OC(F)(F)F
• InChI: InChI=1S/C8H3BrF3NO/c9-6-1-2-7(5(3-6)4-13)14-8(10,11)12/h1-3H
• InChIKey: XYVAUHKIIHYPAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(trifluoromethoxy)benzonitrile
• IUPAC Traditional name: 5-bromo-2-(trifluoromethoxy)benzonitrile
• Synonyms: 4-Bromo-2-cyano-1-(trifluoromethoxy)benzene; 5-Bromo-2-(trifluoromethoxy)benzonitrile 99+%; 5-Bromo-2-(trifluoromethoxy)benzonitrile

Database IDs

• CAS Number: 1210906-15-2
• MDL Number: MFCD13185875
• PubChem SID: 162085596
• PubChem CID: 45108162

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0292063
• LogD (pH = 7.4): 4.0292063
• Log P: 4.0292063
• Molar Refractivity: 42.4727 cm^3
• Polarizability: 17.339537 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 95+%