[(4-chloro-2-nitrophenyl)sulfanyl]formonitrile

• ChemBase ID: 816154
• Molecular Formular: C7H3ClN2O2S
• Molecular Mass: 214.62892
• Monoisotopic Mass: 213.96037603
• SMILES: c1(c(cc(cc1)Cl)[N+](=O)[O-])SC#N
• Canonical SMILES: N#CSc1ccc(cc1[N+](=O)[O-])Cl
• InChI: InChI=1S/C7H3ClN2O2S/c8-5-1-2-7(13-4-9)6(3-5)10(11)12/h1-3H
• InChIKey: BLMPTCDTQNCFJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-chloro-2-nitrophenyl)sulfanyl]formonitrile
• IUPAC Traditional name: [(4-chloro-2-nitrophenyl)sulfanyl]formonitrile
• Synonyms: 4-CHLORO-2-NITRO-1-THIOCYANATOBENZENE

Database IDs

• CAS Number: 6803-43-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8146744
• LogD (pH = 7.4): 2.8146744
• Log P: 2.8146744
• Molar Refractivity: 51.0487 cm^3
• Polarizability: 18.94313 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%