5-Chloro-4-nitro-1-benzofuran-2-carboxylic acid
Basic information
- CAS
412336-57-3- Standard SMILES
O=C(O)c1cc2c([N+](=O)[O-])c(Cl)ccc2o1- InChIKey
MWOMINAOKXQTLS-UHFFFAOYSA-N- Molecular formula
- C9H4ClNO5
- Average molar mass
- 241.58 g/mol
- Monoisotopic mass
- 240.9777999
Names & identifiers
- Preferred name
- 5-Chloro-4-nitro-1-benzofuran-2-carboxylic acid
- IUPAC
- 5-chloro-4-nitro-1-benzofuran-2-carboxylic acid
- English name
- 5-Chloro-4-nitro-1-benzofuran-2-carboxylic acid
- Molecular formula
- C9H4ClNO5
- Molecular weight
- 241.58
Names & synonyms
412336-57-35-CHLORO-4-NITRO-1-BENZOFURAN-2-CARBOXYLIC ACIDDTXSID50624831RefChem:302568DTXCID805755845-chloro-4-nitrobenzofuran-2-carboxylic acid5-chloro-4-nitro-1-benzo[b]furan-2-carboxylic acidSCHEMBL64785362-Benzofurancarboxylic acid, 5-chloro-4-nitro-
Database identifiers
- CAS
412336-57-3- PubChem CID
- 22326494
- DTXSID
DTXSID50624831
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 96.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 318
Physicochemical properties
- Boiling point
- 443.6 · 443.6±40.0 °C(Predicted)
- Density
- 1.693 · 1.693±0.06 g/cm3(Predicted)
- pka
- 2.4 · 2.40±0.30(Predicted)
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Compound notes
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