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

• ChemBase ID: 143540
• Molecular Formular: C10H5BrO4
• Molecular Mass: 269.0483
• Monoisotopic Mass: 267.93712064
• SMILES: c1cc2c(=O)cc(oc2cc1Br)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)oc(cc2=O)C(=O)O
• InChI: InChI=1S/C10H5BrO4/c11-5-1-2-6-7(12)4-9(10(13)14)15-8(6)3-5/h1-4H,(H,13,14)
• InChIKey: VACMFRPTBQYGGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-4-oxo-4H-chromene-2-carboxylic acid
• IUPAC Traditional name: 7-bromo-4-oxochromene-2-carboxylic acid
• Synonyms: 7-Bromo-4-oxo-4H-1-benzopyran-2-carboxylic acid; 7-Bromo-4-oxo-4H-chromene-2-carboxylic acid; 7-Bromochromone-2-carboxylic acid

Database IDs

• CAS Number: 113850-96-7
• MDL Number: MFCD08690667
• PubChem SID: 162237758
• PubChem CID: 14567875

CALCULATED PROPERTIES

• Acid pKa: 1.5822939
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3556997
• LogD (pH = 7.4): -1.4620683
• Log P: 2.0658598
• Molar Refractivity: 56.2162 cm^3
• Polarizability: 21.011133 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252-256 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Empirical Formula (Hill Notation): C10H5BrO4

DETAILS

Sigma Aldrich - 732966

Packaging
250 mg in glass bottle