1,4-dicyclohexyl-2,5-diiodobenzene

• ChemBase ID: 141914
• Molecular Formular: C18H24I2
• Molecular Mass: 494.1921
• Monoisotopic Mass: 493.99674677
• SMILES: c1c(c(cc(c1I)C1CCCCC1)I)C1CCCCC1
• Canonical SMILES: Ic1cc(C2CCCCC2)c(cc1C1CCCCC1)I
• InChI: InChI=1S/C18H24I2/c19-17-12-16(14-9-5-2-6-10-14)18(20)11-15(17)13-7-3-1-4-8-13/h11-14H,1-10H2
• InChIKey: VASMITRTCQRQGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dicyclohexyl-2,5-diiodobenzene
• IUPAC Traditional name: 1,4-dicyclohexyl-2,5-diiodobenzene
• Synonyms: 1,4-Dicyclohexyl-2,5-diiodobenzene; 1,4-二环己基-2,5-二碘苯

Database IDs

• CAS Number: 236407-24-2
• MDL Number: MFCD05865203
• PubChem SID: 24882807; 162236147
• PubChem CID: 16217728

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.061113
• LogD (pH = 7.4): 8.061113
• Log P: 8.061113
• Molar Refractivity: 105.1662 cm^3
• Polarizability: 40.970703 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 184-186 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C18H24I2

DETAILS

Sigma Aldrich - 636789

Packaging
1 g in glass bottle