4-chloro-3-nitro-2H-chromen-2-one

• ChemBase ID: 75472
• Molecular Formular: C9H4ClNO4
• Molecular Mass: 225.58536
• Monoisotopic Mass: 224.98288529
• SMILES: o1c(=O)c(c(c2c1cccc2)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(=O)oc2c(c1Cl)cccc2
• InChI: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-nitro-2H-chromen-2-one
• IUPAC Traditional name: 4-chloro-3-nitrochromen-2-one
• Synonyms: 4-Chloro-3-nitrocoumarin; 4-Chloro-3-nitrocoumarin; 4-chloro-3-nitro-2H-chromen-2-one; 4-氯-3-硝基香豆素

Database IDs

• CAS Number: 38464-20-9
• MDL Number: MFCD00051670
• Beilstein Number: 883649
• PubChem SID: 24873673; 162040390
• PubChem CID: 688979

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.707711
• LogD (pH = 7.4): 1.707711
• Log P: 1.707711
• Molar Refractivity: 51.5543 cm^3
• Polarizability: 19.604053 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C; 160-164 °C(lit.); ca 162°C dec.
• Hydrophobicity(logP): 1.668

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 96%; 98%
• Empirical Formula (Hill Notation): C9H4ClNO4

DETAILS

Sigma Aldrich - 513083

Packaging
5 g in glass bottle