3-bromo-2-fluorobenzonitrile

• ChemBase ID: 21951
• Molecular Formular: C7H3BrFN
• Molecular Mass: 200.0078232
• Monoisotopic Mass: 198.94328932
• SMILES: C(#N)c1c(c(ccc1)Br)F
• Canonical SMILES: N#Cc1cccc(c1F)Br
• InChI: InChI=1S/C7H3BrFN/c8-6-3-1-2-5(4-10)7(6)9/h1-3H
• InChIKey: AMKVZJOQZLIOSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-fluorobenzonitrile
• IUPAC Traditional name: 3-bromo-2-fluorobenzonitrile
• Synonyms: 3-Bromo-2-fluorobenzonitrile

Database IDs

• CAS Number: 840481-82-5
• MDL Number: MFCD06657980
• PubChem SID: 160985258
• PubChem CID: 2761200

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: 14.8239765 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-39°C; 37-40°C

Safety Information

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

Product Information

• Purity: 98%