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

• ChemBase ID: 139120
• Molecular Formular: C9H4ClNO5
• Molecular Mass: 241.58476
• Monoisotopic Mass: 240.97779991
• SMILES: c1cc2c(cc1Cl)c(c(c(=O)o2)[N+](=O)[O-])O
• Canonical SMILES: Clc1ccc2c(c1)c(O)c(c(=O)o2)[N+](=O)[O-]
• InChI: InChI=1S/C9H4ClNO5/c10-4-1-2-6-5(3-4)8(12)7(11(14)15)9(13)16-6/h1-3,12H
• InChIKey: UBDIXRVYJPYHNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-hydroxy-3-nitro-2H-chromen-2-one
• IUPAC Traditional name: 6-chloro-4-hydroxy-3-nitrochromen-2-one
• Synonyms: 6-Chloro-4-hydroxy-3-nitrocoumarin; 6-氯-4-羟基-3-硝基香豆素

Database IDs

• CAS Number: 24922-34-7
• MDL Number: MFCD00674008
• PubChem SID: 162233370
• PubChem CID: 54684532

CALCULATED PROPERTIES

• Acid pKa: 2.608618
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1640041
• LogD (pH = 7.4): -1.4299136
• Log P: 1.3948456
• Molar Refractivity: 54.5394 cm^3
• Polarizability: 20.327482 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H4ClNO5