3-bromo-6-chloro-4H-chromen-4-one

• ChemBase ID: 296817
• Molecular Formular: C9H4BrClO2
• Molecular Mass: 259.48386
• Monoisotopic Mass: 257.90831905
• SMILES: c1cc2c(cc1Cl)c(=O)c(co2)Br
• Canonical SMILES: Clc1ccc2c(c1)c(=O)c(co2)Br
• InChI: InChI=1S/C9H4BrClO2/c10-7-4-13-8-2-1-5(11)3-6(8)9(7)12/h1-4H
• InChIKey: ZILSBPAUJJBEFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-6-chloro-4H-chromen-4-one
• IUPAC Traditional name: 3-bromo-6-chlorochromen-4-one
• Synonyms: 3-Bromo-6-chloro-4H-chromen-4-one; 3-Bromo-6-chlorochromone; 3-溴-6-氯色酮

Database IDs

• CAS Number: 73220-38-9
• MDL Number: MFCD02093123
• PubChem SID: 180682348
• PubChem CID: 3498945

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0990188
• LogD (pH = 7.4): 3.0990188
• Log P: 3.0990188
• Molar Refractivity: 53.7022 cm^3
• Polarizability: 20.380219 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-130°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%