3-bromo-4-(trifluoromethoxy)benzonitrile

• ChemBase ID: 97648
• Molecular Formular: C8H3BrF3NO
• Molecular Mass: 266.0147296
• Monoisotopic Mass: 264.93501038
• SMILES: N#Cc1cc(c(cc1)OC(F)(F)F)Br
• Canonical SMILES: N#Cc1ccc(c(c1)Br)OC(F)(F)F
• InChI: InChI=1S/C8H3BrF3NO/c9-6-3-5(4-13)1-2-7(6)14-8(10,11)12/h1-3H
• InChIKey: KAKWODPBBWZVMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-(trifluoromethoxy)benzonitrile
• IUPAC Traditional name: 3-bromo-4-(trifluoromethoxy)benzonitrile
• Synonyms: 2-Bromo-4-cyano-alpha,alpha,alpha-trifluoroanisole; 3-Bromo-4-(trifluoromethoxy)benzonitrile

Database IDs

• CAS Number: 191602-89-8
• PubChem SID: 162084237
• PubChem CID: 18787024

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: 17.343485 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant