1-iodo-3,5-bis(trifluoromethyl)benzene

• ChemBase ID: 9539
• Molecular Formular: C8H3F6I
• Molecular Mass: 340.0043092
• Monoisotopic Mass: 339.91836742
• SMILES: c1(I)cc(C(F)(F)F)cc(C(F)(F)F)c1
• Canonical SMILES: Ic1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H3F6I/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3H
• InChIKey: VDPIZIZDKPFXLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-3,5-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 1-iodo-3,5-bis(trifluoromethyl)benzene
• Synonyms: 1-Iodo-3,5-bis(trifluoromethyl)benzene; 3,5-Bis(trifluoromethyl)iodobenzene; 1,3-Bis(trifluoromethyl)-5-iodobenzene; 3,5-Bis(trifluoromethyl)iodobenzene 98%; 3,5-Bis(trifluoromethyl)iodobenzene; 1-Iodo-3,5-bis(trifluoromethyl)benzene; 3,5-双(三氟甲基)碘苯; 1-碘-3,5-双(三氟甲基)苯

Database IDs

• CAS Number: 328-73-4
• MDL Number: MFCD00040837
• Beilstein Number: 2461627
• PubChem SID: 160972846; 24862691
• PubChem CID: 630970

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.6578875
• LogD (pH = 7.4): 4.6578875
• Log P: 4.6578875
• Molar Refractivity: 51.3679 cm^3
• Polarizability: 18.860886 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 59-61 °C/10 mmHg(lit.); 62-64°C/12mm; 62-64°C/12mm
• Flash Point: 165.2 °F; 74 °C; 74°C; 74°C(165°F)
• Density: 1.919; 1.919 g/mL at 25 °C(lit.)
• Refractive Index: 1.463; 1.4645; n20/D 1.463(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 97+%; 98%
• Linear Formula: (CF3)2C6H3I

DETAILS

Sigma Aldrich - 366706

Packaging
5 g in glass bottle