5-Nitrosalicylic acid

HCID 7318CAS 96-97-9

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Basic information

Standard SMILES: O=C(O)c1cc([N+](=O)[O-])ccc1O
InChIKey: PPDRLQLKHRZIJC-UHFFFAOYSA-N
Molecular formula: C7H5NO5
Average molar mass: 183.12 g/mol
Monoisotopic mass: 183.01677226

Names & identifiers

Preferred name: 5-Nitrosalicylic acid
IUPAC: 2-hydroxy-5-nitrobenzoic acid
English name: 5-Nitrosalicylic acid
Molecular formula: C7H5NO5
Molecular weight: 183.12

Names & synonyms

5-Nitrosalicylic acid2-Hydroxy-5-nitrobenzoic acid96-97-9Anilotic acidBenzoic acid, 2-hydroxy-5-nitro-5-Nitro-2-hydroxybenzoic acidSalicylic acid, 5-nitro-82L9G7FYZ3NSC 183NSC-183EINECS 202-548-8AI3-08840

Show more names

2-hydroxy-5-nitro-benzoicaci5-NitrosaLJACS-96-97-9AURORA KA-2534TIMTEC-BB SBB006535RARECHEM AL BE 0192

DTXSID2059142CHEBI:61281EC 202-548-85-NITROSALICYLIC ACID [MI]MESALAZINE IMPURITY N [EP IMPURITY]MESALAZINE IMPURITY N (EP IMPURITY)Salicylic acid, 5nitroRefChem:537460

Database identifiers

CAS: 96-97-9
PubChem CID: 7318
DTXSID: DTXSID2059142
ChEMBL: CHEMBL1940317
ChEBI: CHEBI:61281
UNII: 82L9G7FYZ3
EC Number: 202-548-8
Nikkaji: J26.976J

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 103 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 223

Physicochemical properties

Melting point: 228 · 228-230 °C(lit.)
Boiling point: 316.77 °C · 316.77°C (rough estimate)
Density: 1 · 1,65 g/cm3
vapor pressure: 0 Pa · 0Pa at 25℃
refractive index: 1.628 · 1.6280 (estimate)
storage temp.: no restrictions.
solubility: 1 g · water: soluble1g in 1475ml(lit.)
form: Liquid
pka: 1 · pK1:2.12 (25°C)
color: Clear yellow-beige to orange-brown
Water Solubility: 1 g/1475ml · Soluble in water 1g/1475ml .
Merck: 14 · 14,6631
BRN: 2213719 · 2213719
InChI: 1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)
InChIKey: PPDRLQLKHRZIJC-UHFFFAOYSA-N
SMILES: OC(=O)c1cc(ccc1O)[N+]([O-])=O
LogP: 1.158 at · 1.158 at 25℃
CAS DataBase Reference: 96 · 96-97-9(CAS DataBase Reference)
FDA UNII: 82 L9G7FYZ3 · 82L9G7FYZ3
EPA Substance Registry System: 2 · Benzoic acid, 2-hydroxy-5-nitro- (96-97-9)
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-37/39
WGK Germany: 3 · 3
Hazard Note: Irritant
TSCA: TSCA listed
HS Code: 29182990 · 29182990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2
REACH Registrations: Inactive

Safety & regulation

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
hs_code: 29182990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-37/39
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319
REACH Registrations: Inactive
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
Precautionary statements: P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313

Chemistry & industry

Applications

Uses5-Nitrosalicylic Acid is a salicylic acid derivative with anti-inflammatory effect against colitis.

General Description2-Hydroxy-5-nitrobenzoic acid inhibits the activity of wild type-bovine low Mr protein tyrosine phosphatase. The inhibition constant has been evaluated.

Upstream & downstream products

Downstream products

Suppliers50 total

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Additional notes

DefinitionChEBI: A monohydroxybenzoic acid in which the hydroxy group is ortho- to the carboxylic acid group and which has a nitro substituent para- to the phenolic hydroxy group.