6-bromo-2-methyl-4H-chromen-4-one

• ChemBase ID: 153011
• Molecular Formular: C10H7BrO2
• Molecular Mass: 239.06538
• Monoisotopic Mass: 237.96294146
• SMILES: Cc1cc(=O)c2cc(ccc2o1)Br
• Canonical SMILES: Brc1ccc2c(c1)c(=O)cc(o2)C
• InChI: InChI=1S/C10H7BrO2/c1-6-4-9(12)8-5-7(11)2-3-10(8)13-6/h2-5H,1H3
• InChIKey: PVHDLBFVSMGZAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-methyl-4H-chromen-4-one
• IUPAC Traditional name: 6-bromo-2-methylchromen-4-one
• Synonyms: 6-Bromo-2-methylchromone; 6-溴-2-甲基色酮

Database IDs

• CAS Number: 30779-63-6
• MDL Number: MFCD03701517
• PubChem SID: 24879106; 162247152
• PubChem CID: 4460653

CALCULATED PROPERTIES

• Acid pKa: 15.432761
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.640306
• LogD (pH = 7.4): 2.640306
• Log P: 2.640306
• Molar Refractivity: 54.73 cm^3
• Polarizability: 20.281794 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-132 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H7BrO2

DETAILS

Sigma Aldrich - 550329

Packaging
1 g in glass bottle