2-bromo-9H-fluorene

• ChemBase ID: 9855
• Molecular Formular: C13H9Br
• Molecular Mass: 245.11456
• Monoisotopic Mass: 243.98876229
• SMILES: c12c3c(Cc1cc(cc2)Br)cccc3
• Canonical SMILES: Brc1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C13H9Br/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2
• InChIKey: FXSCJZNMWILAJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-9H-fluorene
• IUPAC Traditional name: 2-bromo-9H-fluorene
• Synonyms: 2-Bromofluorene; 2-Bromofluorene; 4-Bromo-2,2'-methylenebiphenyl; 2-Bromo-9H-fluorene; 2-溴芴

Database IDs

• CAS Number: 1133-80-8
• EC Number: 214-480-6
• MDL Number: MFCD00001115
• Beilstein Number: 1946701
• PubChem SID: 24847594; 160973162
• PubChem CID: 14336

CALCULATED PROPERTIES

• Acid pKa: 17.552324
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.507772
• LogD (pH = 7.4): 4.507772
• Log P: 4.507772
• Molar Refractivity: 62.4962 cm^3
• Polarizability: 24.944712 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-114°C; 112-114 °C(lit.); 112-114°C
• Boiling Point: 185 °C/135 mmHg(lit.); 185°C/135mm; 185°C/135mm

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• 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: 95%; 97%
• Empirical Formula (Hill Notation): C13H9Br

DETAILS

Sigma Aldrich - 124060

Application
Employed in a study of the conversion of aryl bromides to aryltriethoxysilanes via a Barbier-type reaction using ultrasound irradiation.1 Also used in the preparation of N-carbazole end-capped oligofluorenes.2
Packaging
100 g in poly bottle
5, 25 g in glass bottle