1,4-bis(2-ethylhexyl)-2,5-diiodobenzene

• ChemBase ID: 141915
• Molecular Formular: C22H36I2
• Molecular Mass: 554.33018
• Monoisotopic Mass: 554.09064715
• SMILES: CCCCC(CC)Cc1cc(c(cc1I)CC(CC)CCCC)I
• Canonical SMILES: CCCCC(Cc1cc(I)c(cc1I)CC(CCCC)CC)CC
• InChI: InChI=1S/C22H36I2/c1-5-9-11-17(7-3)13-19-15-22(24)20(16-21(19)23)14-18(8-4)12-10-6-2/h15-18H,5-14H2,1-4H3
• InChIKey: TYZQQLJIRWRBFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(2-ethylhexyl)-2,5-diiodobenzene
• IUPAC Traditional name: 1,4-bis(2-ethylhexyl)-2,5-diiodobenzene
• Synonyms: 1,4-Bis(2-ethylhexyl)-2,5-diiodobenzene; 1,4-双(2-乙基己基)-2,5-二碘苯

Database IDs

• CAS Number: 225512-46-9
• MDL Number: MFCD06200710
• PubChem SID: 162236148; 24882798
• PubChem CID: 16217725

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 10.76684
• LogD (pH = 7.4): 10.76684
• Log P: 10.76684
• Molar Refractivity: 127.1746 cm^3
• Polarizability: 49.650333 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.3991 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5564(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C22H36I2

DETAILS

Sigma Aldrich - 636711

Packaging
1 g in glass bottle