7-bromo-4-oxo-4H-chromene-3-carbaldehyde

• ChemBase ID: 144451
• Molecular Formular: C10H5BrO3
• Molecular Mass: 253.0489
• Monoisotopic Mass: 251.94220602
• SMILES: c1cc2c(cc1Br)occ(c2=O)C=O
• Canonical SMILES: O=Cc1coc2c(c1=O)ccc(c2)Br
• InChI: InChI=1S/C10H5BrO3/c11-7-1-2-8-9(3-7)14-5-6(4-12)10(8)13/h1-5H
• InChIKey: RHZCLJVPYDQHRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-4-oxo-4H-chromene-3-carbaldehyde
• IUPAC Traditional name: 7-bromo-4-oxochromene-3-carbaldehyde
• Synonyms: 3-Formyl-7-bromochromone; 7-Bromo-4-oxo-4H-1-benzopyran-3-carboxaldehyde; 7-Bromo-4-oxo-4H-chromene-3-carboxaldehyde; 7-Bromochromone-3-carboxaldehyde

Database IDs

• CAS Number: 69155-80-2
• MDL Number: MFCD11042698
• PubChem SID: 162238666
• PubChem CID: 12634091

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.86686
• LogD (pH = 7.4): 1.86686
• Log P: 1.86686
• Molar Refractivity: 54.0598 cm^3
• Polarizability: 20.455757 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200-205 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310

Product Information

• Empirical Formula (Hill Notation): C10H5BrO3

DETAILS

Sigma Aldrich - 732923

Packaging
250 mg in glass bottle