[(2,4-dinitrophenyl)sulfanyl]formonitrile

• ChemBase ID: 107317
• Molecular Formular: C7H3N3O4S
• Molecular Mass: 225.18142
• Monoisotopic Mass: 224.98442659
• SMILES: [O-][N+](=O)c1ccc(SC#N)c(c1)[N+](=O)[O-]
• Canonical SMILES: N#CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C7H3N3O4S/c8-4-15-7-2-1-5(9(11)12)3-6(7)10(13)14/h1-3H
• InChIKey: XQDQRCRASHAZBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,4-dinitrophenyl)sulfanyl]formonitrile
• IUPAC Traditional name: DNTB
• Synonyms: 2,4-DINITROPHENYL THIOCYANATE; 2,4-Dinitrothiocyanatobenzene; 2,4-Dinitrophenyl thiocyanate; 2,4-二硝基硫氰酸苯酯

Database IDs

• CAS Number: 1594-56-5
• EC Number: 216-477-5
• MDL Number: MFCD00047702
• Beilstein Number: 1983292
• PubChem SID: 162093508
• PubChem CID: 15325

CALCULATED PROPERTIES

• Acid pKa: 19.073572
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.150614
• LogD (pH = 7.4): 2.150614
• Log P: 2.150614
• Molar Refractivity: 52.5644 cm^3
• Polarizability: 19.03462 Å^3
• Polar Surface Area: 110.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-140°C

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: XK9450000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 32-36/37/38-68
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07; GHS08
• GHS Hazard statements: H341-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05203316

MP Biomedicals Rare Chemical collection

REFERENCES

• Reagent for Ag.