7-bromo-4-(chloromethyl)-2H-chromen-2-one

• ChemBase ID: 234204
• Molecular Formular: C10H6BrClO2
• Molecular Mass: 273.51044
• Monoisotopic Mass: 271.92396911
• SMILES: c12oc(=O)cc(c1ccc(c2)Br)CCl
• Canonical SMILES: ClCc1cc(=O)oc2c1ccc(c2)Br
• InChI: InChI=1S/C10H6BrClO2/c11-7-1-2-8-6(5-12)3-10(13)14-9(8)4-7/h1-4H,5H2
• InChIKey: GLNYJLARXFNXTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-4-(chloromethyl)-2H-chromen-2-one
• IUPAC Traditional name: 7-bromo-4-(chloromethyl)chromen-2-one
• Synonyms: 7-bromo-4-(chloromethyl)-2H-chromen-2-one

Database IDs

• MDL Number: MFCD05263739
• PubChem SID: 164290114
• PubChem CID: 4988435

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9253275
• LogD (pH = 7.4): 2.9253275
• Log P: 2.9253275
• Molar Refractivity: 58.2791 cm^3
• Polarizability: 22.289873 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 2.837

Product Information

• Purity: 95%