3-bromo-5-(trifluoromethyl)benzonitrile

• ChemBase ID: 98406
• Molecular Formular: C8H3BrF3N
• Molecular Mass: 250.0153296
• Monoisotopic Mass: 248.94009576
• SMILES: N#Cc1cc(cc(c1)C(F)(F)F)Br
• Canonical SMILES: N#Cc1cc(Br)cc(c1)C(F)(F)F
• InChI: InChI=1S/C8H3BrF3N/c9-7-2-5(4-13)1-6(3-7)8(10,11)12/h1-3H
• InChIKey: KZFVJLGAVFCPAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 3-bromo-5-(trifluoromethyl)benzonitrile
• Synonyms: 3-bromo-5-(trifluoromethyl)benzonitrile; 3-Bromo-5-cyanobenzotrifluoride; 3-Bromo-5-(trifluoromethyl)benzonitrile 98%

Database IDs

• CAS Number: 691877-03-9
• MDL Number: MFCD09800708
• PubChem SID: 162084841
• PubChem CID: 11593995

CALCULATED PROPERTIES

• 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: 16.520674 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.321

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%