1,4-didodecyl-2,5-diiodobenzene

• ChemBase ID: 141961
• Molecular Formular: C30H52I2
• Molecular Mass: 666.54282
• Monoisotopic Mass: 666.21584766
• SMILES: CCCCCCCCCCCCc1cc(c(cc1I)CCCCCCCCCCCC)I
• Canonical SMILES: CCCCCCCCCCCCc1cc(I)c(cc1I)CCCCCCCCCCCC
• InChI: InChI=1S/C30H52I2/c1-3-5-7-9-11-13-15-17-19-21-23-27-25-30(32)28(26-29(27)31)24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3
• InChIKey: BONMOXZHNZXHRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-didodecyl-2,5-diiodobenzene
• IUPAC Traditional name: 1,4-didodecyl-2,5-diiodobenzene
• Synonyms: 2,5-Didodecyl-1,4-diiodobenzene; 2,5-Dilauryl-1,4-diiodobenzene; 1,4-Didodecyl-2,5-diiodobenzene; 1,4-双十二烷基-2,5-二碘苯

Database IDs

• CAS Number: 162715-93-7
• MDL Number: MFCD05865206
• PubChem SID: 24882821; 162236193
• PubChem CID: 11072402

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 14.638488
• LogD (pH = 7.4): 14.638488
• Log P: 14.638488
• Molar Refractivity: 164.0874 cm^3
• Polarizability: 64.2711 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ~70 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C30H52I2

DETAILS

Sigma Aldrich - 637033

Packaging
1 g in glass bottle