[(4-bromo-3-nitrophenyl)sulfanyl]formonitrile

• ChemBase ID: 58457
• Molecular Formular: C7H3BrN2O2S
• Molecular Mass: 259.07992
• Monoisotopic Mass: 257.90986035
• SMILES: c1cc(c(cc1SC#N)[N+](=O)[O-])Br
• Canonical SMILES: N#CSc1ccc(c(c1)[N+](=O)[O-])Br
• InChI: InChI=1S/C7H3BrN2O2S/c8-6-2-1-5(13-4-9)3-7(6)10(11)12/h1-3H
• InChIKey: SORSARZTWRMXNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-bromo-3-nitrophenyl)sulfanyl]formonitrile
• IUPAC Traditional name: [(4-bromo-3-nitrophenyl)sulfanyl]formonitrile
• Synonyms: 4-Bromo-3-nitrophenyl thiocyanate

Database IDs

• MDL Number: MFCD09036136
• PubChem SID: 162063220
• PubChem CID: 23009547

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9793823
• LogD (pH = 7.4): 2.9793823
• Log P: 2.9793823
• Molar Refractivity: 54.8709 cm^3
• Polarizability: 19.979504 Å^3
• Polar Surface Area: 69.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false