5-Nitroquinaldic acid
Basic information
- CAS
525-47-3- Standard SMILES
O=C(O)c1ccc2c([N+](=O)[O-])cccc2n1- InChIKey
PHELEJSJZGCLEJ-UHFFFAOYSA-N- Molecular formula
- C10H6N2O4
- Average molar mass
- 218.17 g/mol
- Monoisotopic mass
- 218.03275668
Names & identifiers
- Preferred name
- 5-Nitroquinaldic acid
- IUPAC
- 5-nitroquinoline-2-carboxylic acid
- English name
- 5-nitroquinoline-2-carboxylic acid
- Molecular formula
- C10H6N2O4
- Molecular weight
- 218.17
Names & synonyms
5-Nitroquinoline-2-carboxylic acid5-NITROQUINALDIC ACID5-Nitro-2-quinolinecarboxylic acid5-Nitroquinaldinic acidQuinaldic acid, 5-nitro-2-Quinolinecarboxylic acid, 5-nitro-NSC 5339EINECS 208-372-8BRN 0188433UNII-3D55B5O273NSC-53393D55B5O273
Show more names
5-NITROQUINALDICACID
NITROQUINALDIC ACID, 5-DTXSID402005022-CARBOXY-5-NITROQUINOLINE0-22-00-00073 (Beilstein Handbook Reference)5-NITROQUINALDIC ACID [MI]RefChem:103275DTXCID001229932-Quinolinecarboxylic acid, 5-nitro-(9CI)
Database identifiers
- CAS
525-47-3- PubChem CID
- 10677
- DTXSID
DTXSID40200502- UNII
- 3D55B5O273
- EC Number
- 208-372-8
- Nikkaji
- J1.580F
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 96 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 302
Physicochemical properties
- Melting point
- 277 °C · 277 °C (decomp)
- Boiling point
- 431.1 · 431.1±35.0 °C(Predicted)
- Density
- 1.545 · 1.545±0.06 g/cm3(Predicted)
- pka
- 3.23 · 3.23±0.30(Predicted)
- FDA UNII
- 3 D55B5O273 · 3D55B5O273
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
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Compound notes
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