Basic information
- CAS
68502-28-3- Standard SMILES
CNc1ccc(S(=O)(=O)NC)cc1[N+](=O)[O-]- InChIKey
RZJVXIKQMVCDHG-UHFFFAOYSA-N- Molecular formula
- C8H11N3O4S
- Average molar mass
- 245.26 g/mol
- Monoisotopic mass
- 245.04702701
Names & identifiers
- Preferred name
- N-Methyl-4-(methylamino)-3-nitrobenzenesulfonamide
- IUPAC
- N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide
- English name
- 4-(Methylamino)-N-methyl-3-nitrobenzenesulfonamide
- Molecular formula
- C8H11N3O4S
- Molecular weight
- 245.26
Names & synonyms
N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide68502-28-3DTXSID0012298114-(METHYLAMINO)-N-METHYL-3-NITROBENZENESULFONAMIDERefChem:830460DTXCID901661040667-358-3N-methyl-4-(methylamino)-3-nitrobenzene-1-sulfonamideMLS000776628CHEMBL1517277HMS2685I23MFCD00089053
Show more names
Benzenesulfonamide, N-methyl-4-(methylamino)-3-nitro-
AKOS001051388SB76872BS-32694SMR000371879CS-0213146SR-01000050235N-methyl-4-(methylamino)-3-nitro-benzenesulfonamideSR-01000050235-1
Database identifiers
- CAS
68502-28-3- PubChem CID
- 4558331
- DTXSID
DTXSID001229811- ChEMBL
CHEMBL1517277- EC Number
- 667-358-3
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 345
Experimental & physicochemical properties
Solubility>36.8 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 181 °C · 181 °C
- Boiling point
- 420.5 · 420.5±55.0 °C(Predicted)
- Density
- 1.431 · 1.431±0.06 g/cm3(Predicted)
- pka
- 11.42 · 11.42±0.50(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317
- Precautionary statements
- 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Sens. 1 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H317
- Precautionary statements
- P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
Chemistry & industry
Suppliers4 total
A.J Chemicals[email protected]
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
COMBI-BLOCKS[email protected]
SIGMAALDRICH—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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