2,7-dibromo-9H-fluoren-9-one

• ChemBase ID: 12402
• Molecular Formular: C13H6Br2O
• Molecular Mass: 337.99414
• Monoisotopic Mass: 335.87853881
• SMILES: c12c3c(C(=O)c1cc(cc2)Br)cc(cc3)Br
• Canonical SMILES: Brc1ccc2c(c1)C(=O)c1c2ccc(c1)Br
• InChI: InChI=1S/C13H6Br2O/c14-7-1-3-9-10-4-2-8(15)6-12(10)13(16)11(9)5-7/h1-6H
• InChIKey: CWGRCRZFJOXQFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dibromo-9H-fluoren-9-one
• IUPAC Traditional name: 2,7-dibromofluoren-9-one
• Synonyms: 2,7-Dibromo-9H-fluoren-9-one; 2,7-Dibromo-9-fluorenone; 2,7-Dibromo-9-fluorenone; 2,7-二溴-9-芴酮

Database IDs

• CAS Number: 14348-75-5
• MDL Number: MFCD00010790
• PubChem SID: 24858072; 160975709
• PubChem CID: 259922

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6440835
• LogD (pH = 7.4): 4.6440835
• Log P: 4.6440835
• Molar Refractivity: 70.9573 cm^3
• Polarizability: 28.123617 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195-196°C; 203-205 °C(lit.); 205-207°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 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: 96%; 97%; 98%
• Empirical Formula (Hill Notation): C13H6Br2O

DETAILS

Sigma Aldrich - 300098

Packaging
1, 5, 25 g in glass bottle