Basic information
- CAS
89795-76-6- Standard SMILES
NS(=O)(=O)c1ccc(C(=O)O)cc1[N+](=O)[O-]- InChIKey
CVNYDIJDUSXBSC-UHFFFAOYSA-N- Molecular formula
- C7H6N2O6S
- Average molar mass
- 246.2 g/mol
- Monoisotopic mass
- 245.99465709
Names & identifiers
- Preferred name
- 3-Nitro-4-sulfamoylbenzoic acid
- IUPAC
- 3-nitro-4-sulfamoylbenzoic acid
- English name
- Benzoic acid, 4-(aminosulfonyl)-3-nitro-
- Molecular formula
- C7H6N2O6S
- Molecular weight
- 246.2
Names & synonyms
3-nitro-4-sulfamoylbenzoic acid89795-76-6RefChem:504437978-683-83-nitro-4-sulfamoylbenzoicacidSCHEMBL9183692PDA79576GS0952AKOS033730099EN300-144249Z1721254582Benzoic acid, 4-(aminosulfonyl)-3-nitro-
Database identifiers
- CAS
89795-76-6- PubChem CID
- 18948784
- EC Number
- 978-683-8
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 152 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 394
Physicochemical properties
- Melting point
- 227 · 227-228 °C
- Boiling point
- 525.8 · 525.8±60.0 °C(Predicted)
- Density
- 1.724 · 1.724±0.06 g/cm3(Predicted)
- pka
- 2.95 · 2.95±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-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.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers1 total
宝欧信特生物科技（苏州）有限公司51288865780 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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