Sodium 3-nitrobenzenesulfonate
Basic information
- CAS
127-68-4- Standard SMILES
O=[N+]([O-])c1cccc(S(=O)(=O)[O-])c1.[Na+]- InChIKey
LJRGBERXYNQPJI-UHFFFAOYSA-M- Molecular formula
- C6H4NNaO5S
- Average molar mass
- 225.16 g/mol
- Monoisotopic mass
- 224.97078751
Overview
The CIR Expert Panel concludes that the data available on Sodium m-Nitrobenzenesulfonate are insufficient to support the safety of this ingredient as used in cosmetic products.
Names & identifiers
- Preferred name
- Sodium 3-nitrobenzenesulfonate
- IUPAC
- sodium 3-nitrobenzenesulfonate
- English name
- Sodium 3-nitrobenzenesulphonate
- Molecular formula
- C6H4NNaO5S
- Molecular weight
- 225.15
Names & synonyms
127-68-4SODIUM 3-NITROBENZENESULFONATE3-Nitrobenzenesulfonic acid sodium saltSodium m-nitrobenzenesulfonateTiskan [Czech]LudigolNacanLudigol F,60TiskanBenzenesulfonic acid, 3-nitro-, sodium saltDTXSID20270483-Nitrobenzenesulfonic acid, sodium salt
Show more names
RESIST SALT3-Nitrobenzenesulfonate3-nitrobenzenesulphonateM-nitrobenzene sodiuM sulphonatesodium 3-nitrobenzene-1-sulfonate
HSDB 5614m-Nitrobenzenesulfonic acid, sodium saltNSC 9795EINECS 204-857-3Nitrobenzen-m-sulfonan sodnyUNII-1F11SXJ4C6Nitrobenzen-m-sulfonan sodny [Czech]m-Nitrobenzenesulfonic acid sodium salt
Database identifiers
- CAS
127-68-4- PubChem CID
- 31389
- DTXSID
DTXSID2027048- ChEMBL
CHEMBL3188704- UNII
- 1F11SXJ4C6
Properties
Computed structural properties
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 274
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Nitrobenzesulfonic Acids
Cosmetics
Cosmetic ingredients (Sodium m-Nitrobenzenesulfonate) -> CIR (Cosmetic Ingredient Review)
Viscosity controlling
Melting Point350 °C
Physical Description
Other Solid; Dry Powder; Large Crystals; Dry Powder; Large Crystals; Liquid; Other Solid
Solid; [IUCLID] Slightly yellow powder; [MSDSonline]
Physicochemical properties
- Melting point
- 350 °C · 350 °C
- Boiling point
- 217.5 °C · 217.5°C
- Density
- 0.45 g/cm3 · 0.45 g/cm3 (20 °C)
- bulk density
- 450 kg/m3 · 450kg/m3
- vapor pressure
- 10.3 Pa · 10.3Pa at 25℃
- Flash point
- 100 °C · 100 °C
- storage temp.
- 30 °C · Store below +30°C.
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: May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
This chemical does not meet GHS hazard criteria for 7.5% (54 of 724) of reports.
Warning
H317 (92.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Hazard information
Regulatory Information
Chemical: Benzenesulfonic acid, 3-nitro-, sodium salt
Benzenesulfonic acid, 3-nitro-, sodium salt (1:1) is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenesulfonic acid, 3-nitro-, sodium salt (1:1) are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 09-06-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/15792
3-Nitrobenzenesulphonic acid sodium salt: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryMay cause skin sensitization after prolonged contact, based on animal studies; [IUCLID] An eye irritant; May cause skin sensitization; [MSDSonline]
Hazard Classes and Categories
Skin Sens. 1 (92.5%)
Eye irritation - category 2
Serious eye damage/eye irritation - Category 2
Eye Irrit. 2
Safety & protection
Protective Action Criteria (PAC)
Chemistry & industry
Uses & manufacturing
Uses
CIR ingredient: Sodium m-Nitrobenzenesulfonate
Used as antireduction agent; [HSDB] Used in chemical, electrical/electronics, photographic, and textile processing industries (coloring, electroplating, fixing, oxidizing, and surface-active agent); [IUCLID]
Electroplating [Category: Plate]
ANTIREDUCTION AGENT
U.S. Production2023: 1,000,000 - <2,500,000 lb
Consumer UsesCatalyst
Industry UsesPlating agent
Use ClassificationCosmetics -> Viscosity controlling
General Manufacturing Information
Paint and Coating Manufacturing
Benzenesulfonic acid, 3-nitro-, sodium salt (1:1): ACTIVE
Applications
UsesSodium 3-nitrobenzenesulfonate is a reagent in the synthesis of azetidinyl ketolides for treatment of susceptible and multidrug resistant community-acquired respiratory tract infections.
Upstream & downstream products
Upstream raw materials
Related reactions
113 records
Compound notes
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