2-bromo-4-(trifluoromethyl)benzonitrile

• ChemBase ID: 68742
• Molecular Formular: C8H3BrF3N
• Molecular Mass: 250.0153296
• Monoisotopic Mass: 248.94009576
• SMILES: C(#N)c1c(cc(cc1)C(F)(F)F)Br
• Canonical SMILES: N#Cc1ccc(cc1Br)C(F)(F)F
• InChI: InChI=1S/C8H3BrF3N/c9-7-3-6(8(10,11)12)2-1-5(7)4-13/h1-3H
• InChIKey: YQDJZASWOJHHGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 2-bromo-4-(trifluoromethyl)benzonitrile
• Synonyms: 2-Bromo-4-(trifluoromethyl)benzonitrile; 3-Bromo-4-cyanobenzotrifluoride

Database IDs

• CAS Number: 35764-15-9
• MDL Number: MFCD06659467
• PubChem SID: 162034472
• PubChem CID: 3015802

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: 16.524172 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%