3-Nitrobenzoic acid, sodium salt
Basic information
- CAS
827-95-2- Standard SMILES
O=C([O-])c1cccc([N+](=O)[O-])c1.[Na+]- InChIKey
MUADFEZFSKAZLT-UHFFFAOYSA-M- Molecular formula
- C7H4NNaO4
- Average molar mass
- 189.1 g/mol
- Monoisotopic mass
- 189.00380189
Names & identifiers
- Preferred name
- 3-Nitrobenzoic acid, sodium salt
- IUPAC
- sodium 3-nitrobenzoate
- English name
- Sodium 3-nitrobenzoate
- Molecular formula
- C7H6NNaO4
- Molecular weight
- 191.12
Names & synonyms
3-nitrobenzoic acid, sodium saltRefChem:183679Sodium 3-nitrobenzoate827-95-23-Nitrobenzoic acid sodium saltBenzoic acid, 3-nitro-, sodium saltSODIUM M-NITROBENZOATEsodium;3-nitrobenzoateDTXSID0044733I1EQ837B3JBenzoic acid, 3-nitro-, sodium salt (1:1)UNII-I1EQ837B3J
Show more names
C7H6NNaO4SoliuM M-nitrobenzoate3-Nitrobenzoate sodiumSodiummeta-nitrobenzoateSodium3-Nitrobenzoate>M-NITROBENZOIC ACID SODIUM
EINECS 212-578-3Benzoic acid, m-nitro-, sodium saltMFCD00051097Sodium3-nitrobenzoate3-Nitro-benzoicacisodiumsaltSCHEMBL1486898CHEMBL3181935DTXCID8024733
Database identifiers
- CAS
827-95-2- PubChem CID
- 70014
- DTXSID
DTXSID0044733- ChEMBL
CHEMBL3181935- UNII
- I1EQ837B3J
- EC Number
- 212-578-3
Properties
Computed structural properties
- Topological polar surface area
- 86 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 193
Physicochemical properties
- Melting point
- 300 °C · >300°C
- refractive index
- 1.492 · 1.492
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- 10.9 g/l · 10.9g/l
- form
- crystalline
- color
- off-white to yellow
- Water Solubility
- Soluble in water.
- BRN
- 4166479 · 4166479
- InChI
- InChI=1S/C7H5NO4.Na.H/c9-7(10)5-2-1-3-6(4-5)8(11)12;;/h1-4H,(H,9,10);;
- InChIKey
- WQZWULWAPBNSEY-UHFFFAOYSA-N
- SMILES
- C(C1C=CC=C(N(=O)=O)C=1)(=O)O.[NaH]
- CAS DataBase Reference
- 827 · 827-95-2(CAS DataBase Reference)
- FDA UNII
- 1 EQ837B3J · I1EQ837B3J
- EPA Substance Registry System
- 3 · Benzoic acid, 3-nitro-, sodium salt (827-95-2)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
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
Danger
H228 (84%): Flammable solid [Danger Flammable solids]
P210, P240, P241, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 75 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzoic acid, 3-nitro-, sodium salt
Benzoic acid, 3-nitro-, sodium salt: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Sol. 1 (84%)
Safety data
- PPE
- Eyeshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1325 4.1/PG 2
- hs_code
- 29163990
- risk_code
- 11-36/37/38-22
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07,GHS06
- hazard_code
- F,Xi
- safety_code
- 16-26-36-36/37-22
- hazard_class
- 4.1
- Storage Class
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 3-nitro-, sodium salt (1:1): ACTIVE
Applications
UsesSodium 3-nitrobenzoate is an important organic intermediate. It can be used in agrochemical, pharmaceutical and dyestuff field.
Suppliers
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Related reactions
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Compound notes
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