6-bromo-4-oxo-4H-chromene-2-carboxylic acid

• ChemBase ID: 122332
• Molecular Formular: C10H5BrO4
• Molecular Mass: 269.0483
• Monoisotopic Mass: 267.93712064
• SMILES: c1(cc(=O)c2c(o1)ccc(c2)Br)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)c(=O)cc(o2)C(=O)O
• InChI: InChI=1S/C10H5BrO4/c11-5-1-2-8-6(3-5)7(12)4-9(15-8)10(13)14/h1-4H,(H,13,14)
• InChIKey: QSBZDBNPXSVVHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-oxo-4H-chromene-2-carboxylic acid
• IUPAC Traditional name: 6-bromo-4-oxochromene-2-carboxylic acid
• Synonyms: 6-bromo-4-oxo-4H-chromene-2-carboxylic acid; 6-Bromochromone-2-carboxylic acid; 6-Bromo-4-oxo-4H-chromene-2-carboxylic acid; 6-溴色酮-2-羧酸

Database IDs

• CAS Number: 51484-06-1
• MDL Number: MFCD01242619
• PubChem SID: 24866154; 162216685
• PubChem CID: 688867

CALCULATED PROPERTIES

• Acid pKa: 1.5968727
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3515208
• LogD (pH = 7.4): -1.4620007
• Log P: 2.0658598
• Molar Refractivity: 56.2162 cm^3
• Polarizability: 21.01103 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~265 °C (dec.)(lit.); 265°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H5BrO4

DETAILS

Sigma Aldrich - 417483

Packaging
25 g in glass bottle