2-(4-Chlorophenyl)-6-methoxy-3-nitro-2H-1-benzopyran
Basic information
- CAS
57544-20-4- Standard SMILES
COc1ccc2c(c1)C=C([N+](=O)[O-])C(c1ccc(Cl)cc1)O2- InChIKey
KXUIEPMQAMYTMI-UHFFFAOYSA-N- Molecular formula
- C16H12ClNO4
- Average molar mass
- 317.72 g/mol
- Monoisotopic mass
- 317.0454856
Names & identifiers
- Preferred name
- 2-(4-Chlorophenyl)-6-methoxy-3-nitro-2H-1-benzopyran
- IUPAC
- 2-(4-chlorophenyl)-6-methoxy-3-nitro-2H-chromene
- English name
- 2-(4-Chlorophenyl)-6-methoxy-3-nitro-2H-1-benzopyran
- Molecular formula
- C16H12ClNO4
- Molecular weight
- 317.72
Names & synonyms
2-(4-Chlorophenyl)-6-methoxy-3-nitro-2H-1-benzopyran57544-20-4BRN 13922502H-1-BENZOPYRAN, 2-(4-CHLOROPHENYL)-6-METHOXY-3-NITRO-DTXSID90973118DB-301834
Database identifiers
- CAS
57544-20-4- PubChem CID
- 42461
- DTXSID
DTXSID90973118- Nikkaji
- J87.895B
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 64.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 442
Physicochemical properties
- Boiling point
- 471.3 · 471.3±45.0 °C(Predicted)
- Density
- 1.41 · 1.41±0.1 g/cm3(Predicted)
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Compound notes
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