7-N,N-Dimethylaminosulfonyl-4-(2,1,3-benzoxadiazolyl)isothiocyanate

Base Information

• Chemical Name: 7-N,N-Dimethylaminosulfonyl-4-(2,1,3-benzoxadiazolyl)isothiocyanate
• CAS No.: 147611-81-2
• Molecular Formula: C9H8 N4 O3 S2
• Molecular Weight: 284.31
• Hs Code.: 2935009090
• European Community (EC) Number: 677-148-3
• DSSTox Substance ID: DTXSID00163760
• Nikkaji Number: J697.587I
• Mol file: 147611-81-2.mol

Synonyms:7-N,N-dimethylaminosulfonyl-4-(2,1,3-benzoxadiazolyl)isothiocyanate;DBD-NCS

Chemical Property of 7-N,N-Dimethylaminosulfonyl-4-(2,1,3-benzoxadiazolyl)isothiocyanate

Chemical Property:

• Vapor Pressure: 1.42E-08mmHg at 25°C
• Melting Point: 126°C
• Boiling Point: 458.1°Cat760mmHg
• PKA: -4.33±0.50(Predicted)
• Flash Point: 230.8°C
• PSA: 129.13000
• Density: 1.58g/cm³
• LogP: 2.28820
• Storage Temp.: Refrigerator
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 284.00378248
• Heavy Atom Count: 18
• Complexity: 455

Purity/Quality:

98%,99%, ^*data from raw suppliers

DBD-NCS[4-(N,N-Dimethylaminosulfonyl)-7-isothiocyanato-2,1,3-benzoxadiazole] ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN(C)S(=O)(=O)C1=CC=C(C2=NON=C12)N=C=S