2,7-diiodo-9,9-dioctyl-9H-fluorene

• ChemBase ID: 140140
• Molecular Formular: C29H40I2
• Molecular Mass: 642.43684
• Monoisotopic Mass: 642.12194728
• SMILES: CCCCCCCCC1(c2cc(ccc2c2c1cc(cc2)I)I)CCCCCCCC
• Canonical SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(I)ccc2c2c1cc(I)cc2
• InChI: InChI=1S/C29H40I2/c1-3-5-7-9-11-13-19-29(20-14-12-10-8-6-4-2)27-21-23(30)15-17-25(27)26-18-16-24(31)22-28(26)29/h15-18,21-22H,3-14,19-20H2,1-2H3
• InChIKey: AZXJTFHMYPUMPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-diiodo-9,9-dioctyl-9H-fluorene
• IUPAC Traditional name: 2,7-diiodo-9,9-dioctylfluorene
• Synonyms: 2,7-Diiodo-9,9-dioctyl-9H-fluorene; 2,7-二碘-9,9-二辛基-9H-芴

Database IDs

• CAS Number: 278176-06-0
• MDL Number: MFCD03094033
• PubChem SID: 24878923; 162234384
• PubChem CID: 4448599

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 12.407936
• LogD (pH = 7.4): 12.407936
• Log P: 12.407936
• Molar Refractivity: 165.5305 cm^3
• Polarizability: 61.62448 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 55-57 °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: 97%
• Empirical Formula (Hill Notation): C29H40I2

DETAILS

Sigma Aldrich - 546798

Packaging
500 mg in glass bottle