2-bromo-3-(trifluoromethyl)benzonitrile

• ChemBase ID: 98293
• Molecular Formular: C8H3BrF3N
• Molecular Mass: 250.0153296
• Monoisotopic Mass: 248.94009576
• SMILES: FC(c1c(c(ccc1)C#N)Br)(F)F
• Canonical SMILES: N#Cc1cccc(c1Br)C(F)(F)F
• InChI: InChI=1S/C8H3BrF3N/c9-7-5(4-13)2-1-3-6(7)8(10,11)12/h1-3H
• InChIKey: XPCKPTRLDWJPRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 2-bromo-3-(trifluoromethyl)benzonitrile
• Synonyms: 2-Bromo-3-cyanobenzotrifluoride; 2-Bromo-3-(trifluoromethyl)benzonitrile 99%

Database IDs

• CAS Number: 914637-07-3
• MDL Number: MFCD08532491
• PubChem SID: 162084739
• PubChem CID: 25067358

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.475943
• LogD (pH = 7.4): 3.475943
• Log P: 3.475943
• Molar Refractivity: 45.3761 cm^3
• Polarizability: 16.525627 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful/Irritant