4-bromo-3-(trifluoromethyl)benzonitrile

• ChemBase ID: 68619
• Molecular Formular: C8H3BrF3N
• Molecular Mass: 250.0153296
• Monoisotopic Mass: 248.94009576
• SMILES: C(#N)c1cc(c(cc1)Br)C(F)(F)F
• Canonical SMILES: N#Cc1ccc(c(c1)C(F)(F)F)Br
• InChI: InChI=1S/C8H3BrF3N/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-3H
• InChIKey: KSXUIQQDHHFSRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 4-bromo-3-(trifluoromethyl)benzonitrile
• Synonyms: 4-Bromo-3-(trifluoromethyl)benzonitrile; 4-Bromo-3-trifluoromethyl-benzonitrile; 2-Bromo-5-cyanobenzotrifluoride; 4-Bromo-3-(trifluoromethyl)benzonitrile 97%

Database IDs

• CAS Number: 1735-53-1
• MDL Number: MFCD03095347
• PubChem SID: 162034349
• PubChem CID: 10800647

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: 16.521763 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.321

Safety Information

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

Product Information

• Purity: 95%; 95+%; 96%; 98%