3-(2-Nitrophenyl)-2-oxopropanoic acid

HCID 79583CAS 5461-32-5

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIKey: CGCWRLDEYHZQCW-UHFFFAOYSA-N
Molecular formula: C9H7NO5
Average molar mass: 209.16 g/mol
Monoisotopic mass: 209.03242232

Overview

structure

Names & identifiers

Preferred name: 3-(2-Nitrophenyl)-2-oxopropanoic acid
IUPAC: 3-(2-nitrophenyl)-2-oxopropanoic acid
English name: 2-Nitrophenylpyruvic acid
Molecular formula: C9H7NO5
Molecular weight: 209.16

Names & synonyms

2-Nitrophenylpyruvic acid5461-32-53-(2-nitrophenyl)-2-oxopropanoic acidPyruvic acid, (o-nitrophenyl)-o-NITROPHENYLPYRUVIC ACIDFVK99UGM9HOrtho-nitrophenylpyruvic acidAI3-23879NSC-5598Benzenepropanoic acid, 2-nitro-alpha-oxo-DTXSID70203041RefChem:477227

Show more names

Verapamil Impurity 29LABOTEST-BB LT004517652-Nitrophenylpyruric acid2-Nitrophenylpyruvic acid 99%α-Oxo-2-nitrobenzenepropionic acid3-(2-Nitrophenyl)-2-oxopropionic acid2-Oxo-3-(2-nitrophenyl)propionic acid

DTXCID70125532226-746-9MFCD00007191(2-Nitrophenyl)pyruvic acid2-nitro-alpha-oxobenzenepropanoic acid3-(2-nitrophenyl)pyruvic acidBenzenepropanoic acid, 2-nitro-.alpha.-oxo-NSC 5598

Database identifiers

CAS: 5461-32-5
PubChem CID: 79583
DTXSID: DTXSID70203041
ChEMBL: CHEMBL3247418
UNII: FVK99UGM9H
EC Number: 226-746-9
Nikkaji: J27.616B

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 100 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 283

Physicochemical properties

Melting point: 119 · 119-120 °C(lit.)
Boiling point: 379.7 · 379.7±25.0 °C(Predicted)
Density: 1.469 · 1.469±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
form: powder
pka: 2.3 · 2.30±0.54(Predicted)
InChI: 1S/C9H7NO5/c11-8(9(12)13)5-6-3-1-2-4-7(6)10(14)15/h1-4H,5H2,(H,12,13)
InChIKey: CGCWRLDEYHZQCW-UHFFFAOYSA-N
SMILES: OC(=O)C(=O)Cc1ccccc1[N+]([O-])=O
CAS DataBase Reference: 5461 · 5461-32-5(CAS DataBase Reference)
FDA UNII: 99 UGM9H · FVK99UGM9H
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
Storage Class: 13 · 13 - Non Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

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.