2-Nitrotoluene-4-sulphonamide
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Basic information
- CAS
6949-23-1- Standard SMILES
Cc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]- InChIKey
HVCWTENLJRUJPU-UHFFFAOYSA-N- Molecular formula
- C7H8N2O4S
- Average molar mass
- 216.22 g/mol
- Monoisotopic mass
- 216.02047791
Names & identifiers
- Preferred name
- 2-Nitrotoluene-4-sulphonamide
- IUPAC
- 4-methyl-3-nitrobenzenesulfonamide
- English name
- 4-METHYL-3-NITROBENZENESULFONAMIDE
- Molecular formula
- C7H8N2O4S
- Molecular weight
- 216.21
Names & synonyms
2-Nitrotoluene-4-sulphonamideEINECS 230-117-4DTXSID80219714NSC 25155NSC 64475RefChem:477245DTXCID30142205230-117-44-methyl-3-nitrobenzenesulfonamide6949-23-14-methyl-3-nitrobenzene-1-sulfonamideBenzenesulfonamide, 4-methyl-3-nitro-
Show more names
IFLAB-BB F1084-0126Pazopanib Impurity 1584-(2-NITRO)TOLUENE SULPHONAMIDE4-Methyl-3-nitrobenzenesulfonamide, 97%,3,3'-(ethane-1,2-diyl)bis(2-methyl-2H-indazol-6-amine)
Pazopanib Impurity 31MFCD00460611m-Nitro-p-toluenesulfonamideNSC-25155NSC-64475NSC251556N6G8PZ5BRNCIOpen2_003171
Database identifiers
- CAS
6949-23-1- PubChem CID
- 81385
- DTXSID
DTXSID80219714- UNII
- 6N6G8PZ5BR
- EC Number
- 230-117-4
- Nikkaji
- J265.984K
Properties
Computed structural propertiesFilling in
- XLogP
- 1
- Topological polar surface area
- 114 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 316
Physicochemical properties
- Melting point
- 144 °C · 144°C
- Boiling point
- 399.7 · 399.7±52.0 °C(Predicted)
- Density
- 1.475 · 1.475
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- solid
- pka
- 9.59 · 9.59±0.60(Predicted)
- Appearance
- White to light yellow Solid
- InChI
- 1S/C7H8N2O4S/c1-5-2-3-6(14(8,12)13)4-7(5)9(10)11/h2-4H,1H3,(H2,8,12,13)
- InChIKey
- HVCWTENLJRUJPU-UHFFFAOYSA-N
- SMILES
- Cc1ccc(cc1[N+]([O-])=O)S(N)(=O)=O
- CAS DataBase Reference
- 6949 · 6949-23-1(CAS DataBase Reference)
- FDA UNII
- 6 N6G8PZ5BR · 6N6G8PZ5BR
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 2935909099
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses4-Methyl-3-nitrobenzenesulfonamide is an intermediate used to prepare α-keto amide inhibitors of hepatitis C virus NS3 protease. It is also used to synthesize 1,4-diazepane-3,5-dione derivs. for prevention and treatment of various diseases associated with chymase.
Upstream & downstream products
Upstream raw materials
Related reactions
4 records
Compound notes
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