2-bromo-7-hexyl-9H-fluorene

• ChemBase ID: 141160
• Molecular Formular: C19H21Br
• Molecular Mass: 329.27404
• Monoisotopic Mass: 328.08266267
• SMILES: CCCCCCc1ccc2c(c1)Cc1c2ccc(c1)Br
• Canonical SMILES: CCCCCCc1ccc2c(c1)Cc1c2ccc(c1)Br
• InChI: InChI=1S/C19H21Br/c1-2-3-4-5-6-14-7-9-18-15(11-14)12-16-13-17(20)8-10-19(16)18/h7-11,13H,2-6,12H2,1H3
• InChIKey: NYQQEZMMKFKUHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-7-hexyl-9H-fluorene
• IUPAC Traditional name: 2-bromo-7-hexyl-9H-fluorene
• Synonyms: 2-Bromo-7-hexyl-9H-fluorene; 2-溴-7-己基-9H-芴

Database IDs

• CAS Number: 99012-36-9
• MDL Number: MFCD12406809
• PubChem SID: 162235395
• PubChem CID: 53411887

CALCULATED PROPERTIES

• Acid pKa: 17.41237
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.2440367
• LogD (pH = 7.4): 7.2440367
• Log P: 7.2440367
• Molar Refractivity: 90.5424 cm^3
• Polarizability: 35.918976 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 91-97 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C19H21Br

DETAILS

Sigma Aldrich - 701254

Packaging
1 g in glass bottle