6-chloro-4H-chromen-4-one

• ChemBase ID: 294221
• Molecular Formular: C9H5ClO2
• Molecular Mass: 180.5878
• Monoisotopic Mass: 179.99780708
• SMILES: O=c1ccoc2c1cc(Cl)cc2
• Canonical SMILES: Clc1ccc2c(c1)c(=O)cco2
• InChI: InChI=1S/C9H5ClO2/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-5H
• InChIKey: VFZQATFTQAZCMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4H-chromen-4-one
• IUPAC Traditional name: 6-chlorochromen-4-one
• Synonyms: 6-Chloro-4H-chromen-4-one

Database IDs

• CAS Number: 33533-99-2
• MDL Number: MFCD00191904
• PubChem SID: 180679752
• PubChem CID: 601989

CALCULATED PROPERTIES

• Acid pKa: 15.334779
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2735252
• LogD (pH = 7.4): 2.2735252
• Log P: 2.2735252
• Molar Refractivity: 46.0929 cm^3
• Polarizability: 17.496674 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%