4-Chloro-3-Nitrocoumarin
[CAS# 38464-20-9]

Identification

• Classification: Pharmaceutical intermediate >> Heterocyclic compound intermediate >> Pyran compound
• Name: 4-Chloro-3-Nitrocoumarin
• Synonyms: 4-Chloro-3-Nitro-Chromen-2-One; 4-Chloro-3-Nitro-2-Chromenone; 4-Chloro-3-Nitro-Coumarin
• Molecular Formula: C₉H₄ClNO₄
• Molecular Weight: 225.59
• CAS Registry Number: 38464-20-9
• SMILES: C1=CC=CC2=C1OC(=O)C(=C2Cl)[N+](=O)[O-]
• InChI: 1S/C9H4ClNO4/c10-7-5-3-1-2-4-6(5)15-9(12)8(7)11(13)14/h1-4H
• InChIKey: OFLRQEKOAGDHKT-UHFFFAOYSA-N

Properties

• Density: 1.6±0.1g/cm³ (Cal.)
• Melting point: 162°C (Expl.)
• Boiling point: 338.7±42.0°C at 760 mmHg (Cal.)
• Flash point: 158.6±27.9°C (Cal.)

Safety Data

• Safety Code: S26;S37
• Risk Code: R36/37/38
• Hazard Symbol: X
• Safety Description: WARNING: Irritates lungs, eyes, skin

References

• (1): I. Fujii, Y. Mano and N. Hirayama. 4-Chloro-3-nitrocoumarin: an unusual non-bonding C-Cl...O=C interaction, Acta Cryst. (2005). E61, o1456-o1458