6,8-dibromo-4-oxo-4H-chromene-3-carbaldehyde

• ChemBase ID: 146275
• Molecular Formular: C10H4Br2O3
• Molecular Mass: 331.94496
• Monoisotopic Mass: 329.85271799
• SMILES: c1c(cc(c2c1c(=O)c(co2)C=O)Br)Br
• Canonical SMILES: O=Cc1coc2c(c1=O)cc(cc2Br)Br
• InChI: InChI=1S/C10H4Br2O3/c11-6-1-7-9(14)5(3-13)4-15-10(7)8(12)2-6/h1-4H
• InChIKey: XTEURQCXJDIUCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dibromo-4-oxo-4H-chromene-3-carbaldehyde
• IUPAC Traditional name: 6,8-dibromo-4-oxochromene-3-carbaldehyde
• Synonyms: 6,8-Dibromo-4-oxo-4H-1-benzopyran-3-carboxaldehyde; 6,8-Dibromo-3-formylchromone; 6,8-二溴-4-氧代-4H-1-苯并吡喃-3-甲醛; 6,8-二溴-3-甲酰色酮

Database IDs

• CAS Number: 42059-76-7
• MDL Number: MFCD00191991
• PubChem SID: 162240474; 24865057
• PubChem CID: 688710

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6356127
• LogD (pH = 7.4): 2.6356127
• Log P: 2.6356127
• Molar Refractivity: 61.6826 cm^3
• Polarizability: 23.558678 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-176 °C(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Pharmacology Properties

• Gene Information: human ... PTPN1(5770)

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C10H4Br2O3

DETAILS

Sigma Aldrich - 402176

Packaging
1 g in glass bottle