1-[difluoro(iodo)methyl]-2,3,4,5,6-pentafluorobenzene

• ChemBase ID: 9592
• Molecular Formular: C7F7I
• Molecular Mass: 343.9681924
• Monoisotopic Mass: 343.89329554
• SMILES: c1(c(c(c(c(c1F)C(I)(F)F)F)F)F)F
• Canonical SMILES: Fc1c(F)c(F)c(c(c1F)C(I)(F)F)F
• InChI: InChI=1S/C7F7I/c8-2-1(7(13,14)15)3(9)5(11)6(12)4(2)10
• InChIKey: KBTGPFZDZIZYLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[difluoro(iodo)methyl]-2,3,4,5,6-pentafluorobenzene
• IUPAC Traditional name: 1-[difluoro(iodo)methyl]-2,3,4,5,6-pentafluorobenzene
• Synonyms: Heptafluorobenzyl iodide; Heptafluorobenzyl iodide; Heptafluorobenzyl iodide 97%; 七氟苄碘

Database IDs

• CAS Number: 79865-03-5
• MDL Number: MFCD00153184
• PubChem SID: 160972899; 24879015
• PubChem CID: 612419

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7327
• LogD (pH = 7.4): 3.7327
• Log P: 3.7327
• Molar Refractivity: 46.0884 cm^3
• Polarizability: 17.059738 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 153 °C(lit.); 153°C; 87-90°C/45mm
• Density: 2.185; 2.185 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.47(lit.)

Safety Information

• Storage Warning: Corrosive/Light Sensitive/Moisture Sensitve/Store under Argon/Keep Cold; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 1760
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1760 8/PG 2

Product Information

• Purity: 97%
• Grade: technical grade
• Empirical Formula (Hill Notation): C7F7I

DETAILS

Sigma Aldrich - 548111

Packaging
5 g in amber poly