6-bromo-2-oxo-2H-chromene-3-carboxylic acid

• ChemBase ID: 25752
• Molecular Formular: C10H5BrO4
• Molecular Mass: 269.0483
• Monoisotopic Mass: 267.93712064
• SMILES: c1(c(=O)oc2c(c1)cc(cc2)Br)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)cc(c(=O)o2)C(=O)O
• InChI: InChI=1S/C10H5BrO4/c11-6-1-2-8-5(3-6)4-7(9(12)13)10(14)15-8/h1-4H,(H,12,13)
• InChIKey: XFQHPAXNKDYMOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-oxo-2H-chromene-3-carboxylic acid
• IUPAC Traditional name: 6-bromo-2-oxochromene-3-carboxylic acid
• Synonyms: 6-Bromocoumarin-3-carboxylic acid; 6-Bromo-2-oxo-2H-chromene-3-carboxylic acid; 6-溴香豆素-3-甲酸

Database IDs

• CAS Number: 2199-87-3
• MDL Number: MFCD00047640
• Beilstein Number: 13960
• PubChem SID: 24877894; 160989059
• PubChem CID: 694463

CALCULATED PROPERTIES

• Acid pKa: 2.3042514
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.891204
• LogD (pH = 7.4): -1.3784832
• Log P: 2.1393554
• Molar Refractivity: 55.2457 cm^3
• Polarizability: 21.088785 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C; 194-196°C; 195-198 °C(lit.)
• Hydrophobicity(logP): 2.414

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C10H5BrO4
• Classification: Derivatives & analogs of Natural Compounds