7-(2-bromoethoxy)-4-methyl-2H-chromen-2-one

• ChemBase ID: 278408
• Molecular Formular: C12H11BrO3
• Molecular Mass: 283.11794
• Monoisotopic Mass: 281.98915621
• SMILES: c12oc(=O)cc(c1ccc(c2)OCCBr)C
• Canonical SMILES: BrCCOc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C12H11BrO3/c1-8-6-12(14)16-11-7-9(15-5-4-13)2-3-10(8)11/h2-3,6-7H,4-5H2,1H3
• InChIKey: XLLJFWFFIDCGMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-bromoethoxy)-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-(2-bromoethoxy)-4-methylchromen-2-one
• Synonyms: 7-(2-bromoethoxy)-4-methyl-2H-chromen-2-one

Database IDs

• MDL Number: MFCD00510954
• PubChem SID: 164334318
• PubChem CID: 344400

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.775068
• LogD (pH = 7.4): 2.775068
• Log P: 2.775068
• Molar Refractivity: 64.6206 cm^3
• Polarizability: 24.646305 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 2.976

Product Information

• Purity: 95%