3-Carbamoyl-5-nitrobenzoic acid
Basic information
- CAS
90196-48-8- Standard SMILES
NC(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1- InChIKey
BDXFKMQTIGVLEU-UHFFFAOYSA-N- Molecular formula
- C8H6N2O5
- Average molar mass
- 210.14 g/mol
- Monoisotopic mass
- 210.0276713
Names & identifiers
- Preferred name
- 3-Carbamoyl-5-nitrobenzoic acid
- IUPAC
- 3-carbamoyl-5-nitrobenzoic acid
- English name
- 3-Aminocarbonyl-5-nitrobenzoic acid, 97%
- Molecular formula
- C8H6N2O5
- Molecular weight
- 210.14
Names & synonyms
3-carbamoyl-5-nitrobenzoic acid90196-48-8DTXSID30628039RefChem:278006DTXCID80578792677-296-93-AMINOCARBONYL-5-NITROBENZOIC ACIDMFCD001276873-Aminocarbonyl-5-nitrobenzoic acid, 97%3-carbamoyl-5-nitrobenzoicacidSCHEMBL36626513-carbamoyl-5-nitro-benzoic acid
Show more names
BDXFKMQTIGVLEU-UHFFFAOYSA-NQDA196483-(aminocarbonyl)-5-nitrobenzoic acidAKOS000176843AS-64788DA-01310Benzoic acid, 3-(aminocarbonyl)-5-nitro-CS-0239466
Database identifiers
- CAS
90196-48-8- PubChem CID
- 22749366
- DTXSID
DTXSID30628039- EC Number
- 677-296-9
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 298
Physicochemical properties
- Melting point
- 239 · 239-242°C
- Boiling point
- 394.2 · 394.2±32.0 °C(Predicted)
- Density
- 1.585 · 1.585±0.06 g/cm3(Predicted)
- pka
- 3.2 · 3.20±0.10(Predicted)
- CAS DataBase Reference
- 90196 · 90196-48-8
- Symbol(GHS)
- 7 · GHS07
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
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 (20%): 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)
Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (20%)
Safety data
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Suppliers
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Related reactions
2 records
Compound notes
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