9,9-bis(3,7-dimethyloctyl)-2,7-diiodo-9H-fluorene

• ChemBase ID: 144627
• Molecular Formular: C33H48I2
• Molecular Mass: 698.54316
• Monoisotopic Mass: 698.18454754
• SMILES: CC(C)CCCC(C)CCC1(c2cc(ccc2c2c1cc(cc2)I)I)CCC(C)CCCC(C)C
• Canonical SMILES: CC(CCCC(C)C)CCC1(CCC(CCCC(C)C)C)c2cc(I)ccc2c2c1cc(I)cc2
• InChI: InChI=1S/C33H48I2/c1-23(2)9-7-11-25(5)17-19-33(20-18-26(6)12-8-10-24(3)4)31-21-27(34)13-15-29(31)30-16-14-28(35)22-32(30)33/h13-16,21-26H,7-12,17-20H2,1-6H3
• InChIKey: XJCDNCIPBRLWCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,9-bis(3,7-dimethyloctyl)-2,7-diiodo-9H-fluorene
• IUPAC Traditional name: 9,9-bis(3,7-dimethyloctyl)-2,7-diiodofluorene
• Synonyms: 2,7-Diiodo-9,9-di-(3′,7′-dimethyloctyl)-9H-fluorene; 2,7-二碘-9,9-二-(3′,7′-二甲基辛基)-9H-芴

Database IDs

• CAS Number: 249296-20-6
• MDL Number: MFCD03427152
• PubChem SID: 162238839; 24879444
• PubChem CID: 3349165

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 13.556012
• LogD (pH = 7.4): 13.556012
• Log P: 13.556012
• Molar Refractivity: 183.7249 cm^3
• Polarizability: 68.96214 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.310 g/mL at 25 °C(lit.)
• Refractive Index: n20/D >1.5780(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Linear Formula: C(CH2CH2CH(CH3)CH2CH2CH2CH(CH3)CH3)2(C6H3I)2

DETAILS

Sigma Aldrich - 554944

Packaging
500 mg in glass bottle