1,4-diiodo-2,5-dioctylbenzene

• ChemBase ID: 141962
• Molecular Formular: C22H36I2
• Molecular Mass: 554.33018
• Monoisotopic Mass: 554.09064715
• SMILES: CCCCCCCCc1cc(c(cc1I)CCCCCCCC)I
• Canonical SMILES: CCCCCCCCc1cc(I)c(cc1I)CCCCCCCC
• InChI: InChI=1S/C22H36I2/c1-3-5-7-9-11-13-15-19-17-22(24)20(18-21(19)23)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3
• InChIKey: JNTDOQWSWMNCCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diiodo-2,5-dioctylbenzene
• IUPAC Traditional name: 1,4-diiodo-2,5-dioctylbenzene
• Synonyms: 1,4-Diiodo-2,5-dioctylbenzene; 1,4-二碘-2,5-二辛基苯

Database IDs

• CAS Number: 171569-01-0
• MDL Number: MFCD05865208
• PubChem SID: 162236194; 24882824
• PubChem CID: 16217730

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 11.081939
• LogD (pH = 7.4): 11.081939
• Log P: 11.081939
• Molar Refractivity: 127.2794 cm^3
• Polarizability: 49.650665 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C22H36I2

DETAILS

Sigma Aldrich - 637068

Packaging
1 g in glass bottle