8-bromo-6-methyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 262982
• Molecular Formular: C10H9BrO2
• Molecular Mass: 241.08126
• Monoisotopic Mass: 239.97859153
• SMILES: c12c(c(cc(c2)C)Br)OCCC1=O
• Canonical SMILES: Cc1cc(Br)c2c(c1)C(=O)CCO2
• InChI: InChI=1S/C10H9BrO2/c1-6-4-7-9(12)2-3-13-10(7)8(11)5-6/h4-5H,2-3H2,1H3
• InChIKey: UXJVBNRUWGNFAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-6-methyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 8-bromo-6-methyl-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 8-bromo-6-methyl-3,4-dihydro-2H-1-benzopyran-4-one

Database IDs

• MDL Number: MFCD11104775
• PubChem SID: 164318892
• PubChem CID: 11379479

CALCULATED PROPERTIES

• Acid pKa: 14.320492
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5937378
• LogD (pH = 7.4): 2.5937378
• Log P: 2.5937378
• Molar Refractivity: 53.7283 cm^3
• Polarizability: 20.474606 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 3.121

Product Information

• Purity: 95%