9,9-dioctyl-2,7-bis(prop-1-yn-1-yl)-9H-fluorene

• ChemBase ID: 145197
• Molecular Formular: C35H46
• Molecular Mass: 466.73974
• Monoisotopic Mass: 466.35995147
• SMILES: CCCCCCCCC1(c2cc(ccc2c2c1cc(cc2)C#CC)C#CC)CCCCCCCC
• Canonical SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(ccc2c2c1cc(cc2)C#CC)C#CC
• InChI: InChI=1S/C35H46/c1-5-9-11-13-15-17-25-35(26-18-16-14-12-10-6-2)33-27-29(19-7-3)21-23-31(33)32-24-22-30(20-8-4)28-34(32)35/h21-24,27-28H,5-6,9-18,25-26H2,1-4H3
• InChIKey: XDJSPFSPRYJTMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,9-dioctyl-2,7-bis(prop-1-yn-1-yl)-9H-fluorene
• IUPAC Traditional name: 9,9-dioctyl-2,7-bis(prop-1-yn-1-yl)fluorene
• Synonyms: 9,9-Dioctyl-2,7-di-1-propynyl-9H-fluorene; 9,9-二辛基-2,7-二-1-丙炔基-9H-芴

Database IDs

• CAS Number: 278176-11-7
• MDL Number: MFCD03427078
• PubChem SID: 24878910; 162239407
• PubChem CID: 3451125

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 12.524578
• LogD (pH = 7.4): 12.524578
• Log P: 12.524578
• Molar Refractivity: 160.1517 cm^3
• Polarizability: 60.873455 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 60-64 °C(lit.)

Safety Information

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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C35H46

DETAILS

Sigma Aldrich - 546623

Application
Precursor for conducting polymer.
Packaging
500 mg in glass bottle