4-bromo-2-(trifluoromethoxy)benzonitrile

• ChemBase ID: 99321
• Molecular Formular: C8H3BrF3NO
• Molecular Mass: 266.0147296
• Monoisotopic Mass: 264.93501038
• SMILES: N#Cc1c(cc(cc1)Br)OC(F)(F)F
• Canonical SMILES: N#Cc1ccc(cc1OC(F)(F)F)Br
• InChI: InChI=1S/C8H3BrF3NO/c9-6-2-1-5(4-13)7(3-6)14-8(10,11)12/h1-3H
• InChIKey: BSDMYPNZFMPNSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12761591
• PubChem SID: 162085595
• PubChem CID: 45933764

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: 17.339582 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic