5-amino-4-bromo-2-fluorobenzonitrile

• ChemBase ID: 291882
• Molecular Formular: C7H4BrFN2
• Molecular Mass: 215.0224632
• Monoisotopic Mass: 213.95418836
• SMILES: Nc1cc(C#N)c(F)cc1Br
• Canonical SMILES: N#Cc1cc(N)c(cc1F)Br
• InChI: InChI=1S/C7H4BrFN2/c8-5-2-6(9)4(3-10)1-7(5)11/h1-2H,11H2
• InChIKey: OEUSZURPQIOSCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-bromo-2-fluorobenzonitrile
• IUPAC Traditional name: 5-amino-4-bromo-2-fluorobenzonitrile
• Synonyms: 5-Amino-4-bromo-2-fluorobenzonitrile

Database IDs

• CAS Number: 893615-28-6
• MDL Number: MFCD11977386
• PubChem SID: 180677413
• PubChem CID: 53415061

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9118425
• LogD (pH = 7.4): 1.9118702
• Log P: 1.9118706
• Molar Refractivity: 44.3192 cm^3
• Polarizability: 16.002005 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%