6-bromo-4-oxo-4H-chromene-3-carboxylic acid

• ChemBase ID: 296775
• Molecular Formular: C10H5BrO4
• Molecular Mass: 269.0483
• Monoisotopic Mass: 267.93712064
• SMILES: Brc1cc2c(=O)c(coc2cc1)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)c(=O)c(co2)C(=O)O
• InChI: InChI=1S/C10H5BrO4/c11-5-1-2-8-6(3-5)9(12)7(4-15-8)10(13)14/h1-4H,(H,13,14)
• InChIKey: IJTWNMVKNJSGMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-oxo-4H-chromene-3-carboxylic acid
• IUPAC Traditional name: 6-bromo-4-oxochromene-3-carboxylic acid
• Synonyms: 6-Bromo-4-oxo-4H-chromene-3-carboxylic acid; 6-Bromochromone-3-carboxylic acid; 6-溴色酮-3-羧酸

Database IDs

• CAS Number: 51085-91-7
• MDL Number: MFCD01548933
• PubChem SID: 180682306
• PubChem CID: 2756898

CALCULATED PROPERTIES

• Acid pKa: 5.09319
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4753816
• LogD (pH = 7.4): -0.25821084
• Log P: 2.0254762
• Molar Refractivity: 54.9852 cm^3
• Polarizability: 21.010632 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191-193°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%