4-bromo-2-(trifluoromethyl)benzonitrile

• ChemBase ID: 68639
• Molecular Formular: C8H3BrF3N
• Molecular Mass: 250.0153296
• Monoisotopic Mass: 248.94009576
• SMILES: C(#N)c1c(cc(cc1)Br)C(F)(F)F
• Canonical SMILES: N#Cc1ccc(cc1C(F)(F)F)Br
• InChI: InChI=1S/C8H3BrF3N/c9-6-2-1-5(4-13)7(3-6)8(10,11)12/h1-3H
• InChIKey: XZZVLHLYHDELAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 4-bromo-2-(trifluoromethyl)benzonitrile
• Synonyms: 4-Bromo-2-(trifluoromethyl)benzonitrile; 5-Bromo-2-cyanobenzotrifluoride

Database IDs

• CAS Number: 191165-13-6
• MDL Number: MFCD06659466
• PubChem SID: 162034369
• PubChem CID: 22337825

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: 16.521439 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35 - 37°C
• Hydrophobicity(logP): 3.321

Safety Information

• Storage Warning: Harmful/Light Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%