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

• ChemBase ID: 59026
• Molecular Formular: C10H5BrO3
• Molecular Mass: 253.0489
• Monoisotopic Mass: 251.94220602
• SMILES: c1(ccc2c(c1)c(=O)c(co2)C=O)Br
• Canonical SMILES: O=Cc1coc2c(c1=O)cc(cc2)Br
• InChI: InChI=1S/C10H5BrO3/c11-7-1-2-9-8(3-7)10(13)6(4-12)5-14-9/h1-5H
• InChIKey: PCEZXSJBHMOQFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-oxo-4H-chromene-3-carbaldehyde
• IUPAC Traditional name: 6-bromo-4-oxochromene-3-carbaldehyde
• Synonyms: 6-Bromo-4-oxo-4H-chromene-3-carbaldehyde; 6-Bromo-3-formylchromone; 6-Bromo-4-oxo-4H-1-benzopyran-3-carboxaldehyde; 6-Bromo-3-formylchromone; 6-Bromo-4-oxo-4H-chromene-3-carboxaldehyde; 6-溴-4-氧代-4H-1-苯并吡喃-3-甲醛; 6-溴-3-甲酰色酮; 6-溴-3-醛基色酮

Database IDs

• CAS Number: 52817-12-6
• MDL Number: MFCD00191849
• PubChem SID: 24865055; 162063789
• PubChem CID: 614309

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: 20.455652 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 193°C; 190-193 °C(lit.); 190-193°C; 190-193°C
• Hydrophobicity(logP): 1.85

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

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

Product Information

• Purity: 95%; 97%; 99%
• Empirical Formula (Hill Notation): C10H5BrO3

DETAILS

Sigma Aldrich - 402168

Packaging
1 g in glass bottle