3-[2-(4-chloroanilino)-1-nitrovinyl]-2-benzofuran-1(3H)-one
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Basic information
- CAS
338753-94-9- Standard SMILES
O=C1OC(C(=CNc2ccc(Cl)cc2)[N+](=O)[O-])c2ccccc21- InChIKey
MQIOHVSQOWRJSB-UHFFFAOYSA-N- Molecular formula
- C16H11ClN2O4
- Average molar mass
- 330.72 g/mol
- Monoisotopic mass
- 330.0407345
Names & identifiers
- Preferred name
- 3-[2-(4-chloroanilino)-1-nitrovinyl]-2-benzofuran-1(3H)-one
- IUPAC
- 3-[2-(4-chloroanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one
- English name
- 3-[2-(4-Chloroanilino)-1-nitrovinyl]-2-benzofuran-1(3H)-one
- Molecular formula
- C16H11ClN2O4
- Molecular weight
- 330.72
Names & synonyms
3-[2-(4-chloroanilino)-1-nitrovinyl]-2-benzofuran-1(3H)-one338753-94-9AKOS0302448721(3H)-Isobenzofuranone, 3-[2-[(4-chlorophenyl)amino]-1-nitroethenyl]-
Database identifiers
- CAS
338753-94-9- PubChem CID
- 4305404
Properties
Computed structural propertiesFilling in
- XLogP
- 4.2
- Topological polar surface area
- 84.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 497
Physicochemical properties
- Boiling point
- 534.7 · 534.7±50.0 °C(Predicted)
- Density
- 1.488 · 1.488±0.06 g/cm3(Predicted)
- pka
- -2.33 · -2.33±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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