1,2,3,4,5-pentafluoro-6-iodobenzene

• ChemBase ID: 8191
• Molecular Formular: C6F5I
• Molecular Mass: 293.960686
• Monoisotopic Mass: 293.8964891
• SMILES: c1(F)c(F)c(I)c(c(c1F)F)F
• Canonical SMILES: Fc1c(F)c(F)c(c(c1F)I)F
• InChI: InChI=1S/C6F5I/c7-1-2(8)4(10)6(12)5(11)3(1)9
• InChIKey: OPYHNLNYCRZOGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,5-pentafluoro-6-iodobenzene
• IUPAC Traditional name: iodopentafluorobenzene
• Synonyms: PENTAFLUOROIODOBENZENE; Iodopentafluorobenzene; 1,2,3,4,5-pentafluoro-6-iodobenzene; Iodopentafluorobenzene; Iodopentafluorobenzene; Iodoperfluorobenzene 99%; Pentafluoroiodobenzene; 五氟碘苯

Database IDs

• CAS Number: 827-15-6
• EC Number: 212-565-2
• MDL Number: MFCD00001032
• Beilstein Number: 2051549
• PubChem SID: 160971498; 24846596
• PubChem CID: 70008

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6157
• LogD (pH = 7.4): 3.6157
• Log P: 3.6157
• Molar Refractivity: 40.5025 cm^3
• Polarizability: 15.300994 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -29°C
• Boiling Point: 161 °C(lit.); 161-163°C; 166°C
• Flash Point: none°C
• Density: 2.204; 2.204 g/mL at 25 °C(lit.); 2.212
• Refractive Index: 1.494; 1.496; 1.4960; n20/D 1.496(lit.)
• Hydrophobicity(logP): 3.77

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%; 99%
• Empirical Formula (Hill Notation): C6F5I

DETAILS

MP Biomedicals - 05212501

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 103136

Packaging
5, 25 g in glass bottle