3-(2-Nitrophenyl)-2-oxopropanoic acid
Completing data — refresh the page later to see the latest
Basic information
- CAS
5461-32-5- 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 propertiesFilling in
- XLogP
- 1.5
- Topological polar surface area
- 100 Ų
- 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
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
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.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
26 records
Compound notes
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