1,4-bis(3,7-dimethyloctyl)-2,5-diiodobenzene

• ChemBase ID: 142017
• Molecular Formular: C26H44I2
• Molecular Mass: 610.4365
• Monoisotopic Mass: 610.15324741
• SMILES: CC(C)CCCC(C)CCc1cc(c(cc1I)CCC(C)CCCC(C)C)I
• Canonical SMILES: CC(CCCC(C)C)CCc1cc(I)c(cc1I)CCC(CCCC(C)C)C
• InChI: InChI=1S/C26H44I2/c1-19(2)9-7-11-21(5)13-15-23-17-26(28)24(18-25(23)27)16-14-22(6)12-8-10-20(3)4/h17-22H,7-16H2,1-6H3
• InChIKey: LJNUMLPEKWLXIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(3,7-dimethyloctyl)-2,5-diiodobenzene
• IUPAC Traditional name: 1,4-bis(3,7-dimethyloctyl)-2,5-diiodobenzene
• Synonyms: 1,4-Bis(3,7-dimethyloctyl)-2,5-diiodobenzene; 1,4-双(3,7-二甲基辛基)-2,5-二碘代苯

Database IDs

• CAS Number: 211809-84-6
• MDL Number: MFCD05865202
• PubChem SID: 162236249; 24882803
• PubChem CID: 16217726

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 12.230015
• LogD (pH = 7.4): 12.230015
• Log P: 12.230015
• Molar Refractivity: 145.4738 cm^3
• Polarizability: 56.95271 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 54-55 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41-43
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H317-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C26H44I2

DETAILS

Sigma Aldrich - 636762

Packaging
1 g in glass bottle