2-bromo-9H-fluoren-9-one

• ChemBase ID: 82203
• Molecular Formular: C13H7BrO
• Molecular Mass: 259.09808
• Monoisotopic Mass: 257.96802684
• SMILES: O=C1c2c(ccc(c2)Br)c2c1cccc2
• Canonical SMILES: Brc1ccc2c(c1)C(=O)c1c2cccc1
• InChI: InChI=1S/C13H7BrO/c14-8-5-6-10-9-3-1-2-4-11(9)13(15)12(10)7-8/h1-7H
• InChIKey: MTCARZDHUIEYMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-9H-fluoren-9-one
• IUPAC Traditional name: 2-bromofluoren-9-one
• Synonyms: 2-Bromo-9H-fluoren-9-one; 2-Bromo-9-fluorenone; 2-溴-9-芴酮

Database IDs

• CAS Number: 3096-56-8
• MDL Number: MFCD00010789
• PubChem SID: 162069322; 24858074
• PubChem CID: 725831

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.875331
• LogD (pH = 7.4): 3.875331
• Log P: 3.875331
• Molar Refractivity: 63.3345 cm^3
• Polarizability: 25.258503 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-149°C; 146-148 °C(lit.); 146-148°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39; 26-37-60
• TSCA Listed: 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: 95+%; 96%
• Empirical Formula (Hill Notation): C13H7BrO

DETAILS

Sigma Aldrich - 300128

Packaging
100 mg in glass bottle