(2-nitrophenyl)sulfonyl N,N-diethylcarbamodithioate
Basic information
- CAS
42288-20-0- Standard SMILES
CCN(CC)C(=S)SS(=O)(=O)c1ccccc1[N+](=O)[O-]- InChIKey
GFRUXBKTCIYXAD-UHFFFAOYSA-N- Molecular formula
- C11H14N2O4S3
- Average molar mass
- 334.4 g/mol
- Monoisotopic mass
- 334.01157045
Names & identifiers
- Preferred name
- (2-nitrophenyl)sulfonyl N,N-diethylcarbamodithioate
- IUPAC
- (2-nitrophenyl)sulfonyl N,N-diethylcarbamodithioate
- English name
- 3-bromophenylglycine
- Molecular formula
- C8H8BrNO2
- Molecular weight
- 230.06
Names & synonyms
NSC699007(2-nitrophenyl)sulfonyl N,N-diethylcarbamodithioateCHEMBL298919DTXSID00327880NSC-699007NCI60_035410Benzenesulfonothioic acid, 2-nitro-, S-[(diethylamino)thioxomethyl] ester3-bromophenylglycineN-(3-Bromophenyl)-glycineGlycine, N-(3-bromophenyl)-
Database identifiers
- CAS
42288-20-0- PubChem CID
- 394914
- DTXSID
DTXSID00327880- ChEMBL
CHEMBL298919- Nikkaji
- J1.363.775J
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 149 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 451
Physicochemical properties
- Melting point
- 102.5 · 102.5-103.5 °C
- Boiling point
- 413.7 · 413.7±30.0 °C(Predicted)
- Density
- 1.689 · 1.689±0.06 g/cm3(Predicted)
- storage temp.
- Store at Room Tem.
- pka
- 4.09 · 4.09±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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