2-bromo-4-(trifluoromethoxy)benzonitrile

• ChemBase ID: 69206
• Molecular Formular: C8H3BrF3NO
• Molecular Mass: 266.0147296
• Monoisotopic Mass: 264.93501038
• SMILES: C(#N)c1c(cc(cc1)OC(F)(F)F)Br
• Canonical SMILES: N#Cc1ccc(cc1Br)OC(F)(F)F
• InChI: InChI=1S/C8H3BrF3NO/c9-7-3-6(14-8(10,11)12)2-1-5(7)4-13/h1-3H
• InChIKey: KQXCJMGFMNVWGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(trifluoromethoxy)benzonitrile
• IUPAC Traditional name: 2-bromo-4-(trifluoromethoxy)benzonitrile
• Synonyms: 2-Bromo-4-(trifluoromethoxy)benzonitrile

Database IDs

• CAS Number: 1214334-83-4
• MDL Number: MFCD13185874
• PubChem SID: 162034935
• PubChem CID: 18782483

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: 17.34096 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%