2-bromo-5-(trifluoromethyl)benzonitrile

• ChemBase ID: 18845
• Molecular Formular: C8H3BrF3N
• Molecular Mass: 250.0153296
• Monoisotopic Mass: 248.94009576
• SMILES: C(#N)c1c(Br)ccc(C(F)(F)F)c1
• Canonical SMILES: N#Cc1cc(ccc1Br)C(F)(F)F
• InChI: InChI=1S/C8H3BrF3N/c9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-3H
• InChIKey: ICEINTPQBJRYDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 2-bromo-5-(trifluoromethyl)benzonitrile
• Synonyms: 2-Bromo-5-(trifluoromethyl)benzonitrile 98%; 2-Bromo-5-(trifluoromethyl)benzonitrile

Database IDs

• CAS Number: 1483-55-2
• MDL Number: MFCD03412187
• PubChem SID: 160982152
• PubChem CID: 12223980

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: 16.524271 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-51°C

Safety Information

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

Product Information

• Purity: 97%; 98%