4-bromo-3-fluorobenzonitrile

• ChemBase ID: 16365
• Molecular Formular: C7H3BrFN
• Molecular Mass: 200.0078232
• Monoisotopic Mass: 198.94328932
• SMILES: C(#N)c1cc(c(cc1)Br)F
• Canonical SMILES: N#Cc1ccc(c(c1)F)Br
• InChI: InChI=1S/C7H3BrFN/c8-6-2-1-5(4-10)3-7(6)9/h1-3H
• InChIKey: QBKXYSXQKRNVRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-fluorobenzonitrile
• IUPAC Traditional name: 4-bromo-3-fluorobenzonitrile
• Synonyms: 3-Fluoro-4-bromobenzonitrile; 4-Cyano-2-fluorobromobenzene; 4-Bromo-3-fluorobenzonitrile 97%; 4-Bromo-3-fluorobenzonitrile

Database IDs

• CAS Number: 133059-44-6
• MDL Number: MFCD07782069
• PubChem SID: 160979672
• PubChem CID: 15165443

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7407966
• LogD (pH = 7.4): 2.7407966
• Log P: 2.7407966
• Molar Refractivity: 39.6188 cm^3
• Polarizability: 14.822586 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-93°C

Safety Information

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

Product Information

• Purity: 95%; 95+%; 98%