6,8-dibromo-2-oxo-2H-chromene-3-carboxylic acid

• ChemBase ID: 39793
• Molecular Formular: C10H4Br2O4
• Molecular Mass: 347.94436
• Monoisotopic Mass: 345.84763261
• SMILES: c1(c(=O)oc2c(c1)cc(cc2Br)Br)C(=O)O
• Canonical SMILES: Brc1cc(Br)c2c(c1)cc(c(=O)o2)C(=O)O
• InChI: InChI=1S/C10H4Br2O4/c11-5-1-4-2-6(9(13)14)10(15)16-8(4)7(12)3-5/h1-3H,(H,13,14)
• InChIKey: KJFIZDKBEUTEPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dibromo-2-oxo-2H-chromene-3-carboxylic acid
• IUPAC Traditional name: 6,8-dibromo-2-oxochromene-3-carboxylic acid
• Synonyms: 6,8-Dibromo-2-oxo-2H-chromene-3-carboxylic acid; 6,8-Dibromocoumarin-3-carboxylic acid; 6,8-二溴香豆素-3-羧酸

Database IDs

• CAS Number: 3855-87-6
• MDL Number: MFCD00173735
• PubChem SID: 161003100
• PubChem CID: 725495

CALCULATED PROPERTIES

• Acid pKa: 1.7669088
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.41039562
• LogD (pH = 7.4): -0.617953
• Log P: 2.908108
• Molar Refractivity: 62.8685 cm^3
• Polarizability: 24.220112 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220 °C; 218-220°C; 221-224°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• 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

Product Information

• Purity: >95%; 97%