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

• ChemBase ID: 34770
• Molecular Formular: C11H7BrO3
• Molecular Mass: 267.07548
• Monoisotopic Mass: 265.95785608
• SMILES: c1(c(=O)oc2c(c1)cc(cc2)Br)C(=O)C
• Canonical SMILES: Brc1ccc2c(c1)cc(c(=O)o2)C(=O)C
• InChI: InChI=1S/C11H7BrO3/c1-6(13)9-5-7-4-8(12)2-3-10(7)15-11(9)14/h2-5H,1H3
• InChIKey: XFQYOFLFNKCHLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-6-bromo-2H-chromen-2-one
• IUPAC Traditional name: 3-acetyl-6-bromochromen-2-one
• Synonyms: 3-Acetyl-6-bromo-2H-chromen-2-one; 3-Acetyl-6-bromocoumarin 98%; 3-Acetyl-6-bromocoumarin; 3-乙酰基-6-溴香豆素

Database IDs

• CAS Number: 2199-93-1
• MDL Number: MFCD00024075
• PubChem SID: 24878344; 160998077
• PubChem CID: 304813

CALCULATED PROPERTIES

• Acid pKa: 18.377985
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4689808
• LogD (pH = 7.4): 2.4689808
• Log P: 2.4689808
• Molar Refractivity: 58.7968 cm^3
• Polarizability: 22.341583 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225-229 °C(lit.); 227-229°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H7BrO3

DETAILS

Sigma Aldrich - 538590

Packaging
1 g in glass bottle