6-bromo-3-butanoyl-2H-chromen-2-one

• ChemBase ID: 296001
• Molecular Formular: C13H11BrO3
• Molecular Mass: 295.12864
• Monoisotopic Mass: 293.98915621
• SMILES: Brc1cc2cc(c(=O)oc2cc1)C(=O)CCC
• Canonical SMILES: CCCC(=O)c1cc2cc(Br)ccc2oc1=O
• InChI: InChI=1S/C13H11BrO3/c1-2-3-11(15)10-7-8-6-9(14)4-5-12(8)17-13(10)16/h4-7H,2-3H2,1H3
• InChIKey: RDBKKAPCFCJFND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-butanoyl-2H-chromen-2-one
• IUPAC Traditional name: 6-bromo-3-butanoylchromen-2-one
• Synonyms: 6-Bromo-3-butyryl-2H-chromen-2-one; 6-Bromo-3-butyrylcoumarin; 6-溴-3-丁酰基香豆素

Database IDs

• CAS Number: 2199-83-9
• MDL Number: MFCD00052894
• PubChem SID: 180681532
• PubChem CID: 2799663

CALCULATED PROPERTIES

• Acid pKa: 19.611004
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6140854
• LogD (pH = 7.4): 3.6140854
• Log P: 3.6140854
• Molar Refractivity: 68.0247 cm^3
• Polarizability: 25.967535 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-165°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%