6-bromo-2-phenyl-4H-chromen-4-one

• ChemBase ID: 147210
• Molecular Formular: C15H9BrO2
• Molecular Mass: 301.13476
• Monoisotopic Mass: 299.97859153
• SMILES: c1ccc(cc1)c1cc(=O)c2cc(ccc2o1)Br
• Canonical SMILES: Brc1ccc2c(c1)c(=O)cc(o2)c1ccccc1
• InChI: InChI=1S/C15H9BrO2/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9H
• InChIKey: LPOZDKMXSPAATL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 6-bromo-2-phenylchromen-4-one
• Synonyms: 6-Bromo-2-phenyl-4H-1-benzopyran-4-one; 6-Bromoflavone; 6-Bromo-2-phenyl-(4H)-4-benzopyranone; 6-溴-2-苯基-4H-1-苯并吡喃-4-酮; 6-溴黄酮; 6-溴-2-苯基-(4H)-4-苯并吡喃酮

Database IDs

• CAS Number: 1218-80-0
• MDL Number: MFCD00276169
• PubChem SID: 162241401; 24874494
• PubChem CID: 466276

CALCULATED PROPERTIES

• Acid pKa: 15.506684
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7361376
• LogD (pH = 7.4): 3.7361376
• Log P: 3.7361376
• Molar Refractivity: 74.594 cm^3
• Polarizability: 27.986 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193-196 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: rat ... Gabra2(29706)

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H9BrO2

DETAILS

Sigma Aldrich - 525561

Packaging
25 g in glass bottle