Basic information
- CAS
22952-26-7- Standard SMILES
O=C(O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)O- InChIKey
LCOPFDUKOIUDFD-UHFFFAOYSA-N- Molecular formula
- C7H5NO7S
- Average molar mass
- 247.18 g/mol
- Monoisotopic mass
- 246.9786725
Overview
See also: Potassium 2-carboxy-5-nitrobenzenesulfonate (annotation moved to).
Names & identifiers
- Preferred name
- 4-Nitro-2-sulfobenzoic acid
- IUPAC
- 4-nitro-2-sulfobenzoic acid
- English name
- 4-Nitro-2-sulfobenzoic acid
- Molecular formula
- C7H5NO7S
- Molecular weight
- 247.18
Names & synonyms
4-nitro-2-sulfobenzoic acid22952-26-7DTXSID10328146RefChem:295010DTXCID20279256NSC11225344-48-92-carboxy-5-nitrobenzenesulfonic acid4-nitro-2-sulfo-benzoic acidBenzoic acid, 4-nitro-2-sulfo-, monopotassium saltSCHEMBL2983082Benzoic acid, 4-nitro-2-sulfo-
Show more names
LCOPFDUKOIUDFD-UHFFFAOYSA-NAS-935694-(Hydroxy(oxido)amino)-2-sulfobenzoic acidG90062Benzoic acid, 4-nitro-2-sulfo-, potassiumsulfonate salt
Database identifiers
- CAS
22952-26-7- PubChem CID
- 407025
- DTXSID
DTXSID10328146- EC Number
- 639-972-1
- Nikkaji
- J25.870I
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 146 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 392
Physicochemical properties
- Density
- 1.809 · 1.809±0.06 g/cm3(Predicted)
- pka
- -1.73 · -1.73±0.33(Predicted)
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (37 of 37) of all reports.
Not Classified
Aggregated GHS information provided per 37 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesNot Classified
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers4 total
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
苏州启航生物科技有限公司18662190603;18151111370 · [email protected]
上海先臣化工有限公司+86-021-64606569 +86-18049800532 · [email protected]
青州达丰进出口有限公司16773308882 · [email protected]
Related reactions
3 records
Compound notes
Loading…