1-iodo-4-(trifluoromethyl)benzene

• ChemBase ID: 9985
• Molecular Formular: C7H4F3I
• Molecular Mass: 272.0063396
• Monoisotopic Mass: 271.93098279
• SMILES: c1c(ccc(c1)C(F)(F)F)I
• Canonical SMILES: FC(c1ccc(cc1)I)(F)F
• InChI: InChI=1S/C7H4F3I/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H
• InChIKey: SKGRFPGOGCHDPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-iodo-4-(trifluoromethyl)benzene
• Synonyms: 4-Iodobenzotrifluoride; p-IODOBENZOTRIFLUORIDE; 4-Iodo-α,α,α-trifluorotoluene; 4-Iodobenzotrifluoride; 1-iodo-4-(trifluoromethyl)benzene; 4-Iodo-alpha,alpha,alpha-trifluorotoluene; 4-Iodobenzotrifluoride 98%; 4-碘-α,α,α-三氟甲苯; 4-碘三氟甲苯

Database IDs

• CAS Number: 455-13-0
• EC Number: 207-234-4
• MDL Number: MFCD00039398
• Beilstein Number: 1944013
• PubChem SID: 160973292; 24862587
• PubChem CID: 67993

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7800388
• LogD (pH = 7.4): 3.7800388
• Log P: 3.7800388
• Molar Refractivity: 45.3942 cm^3
• Polarizability: 17.047335 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -8°C; -8.33 °C(lit.); -8.33°C; -8°C
• Boiling Point: 185-186 °C/745 mmHg(lit.); 185-186°C; 185-186°C/745mm; 68-70°C/15mm
• Flash Point: 156.2 °F; 68°C; 68°C(154°F); 69 °C
• Density: 1.851; 1.851 g/mL at 25 °C(lit.)
• Refractive Index: 1.516; 1.5160; 1.5180; n20/D 1.516(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: true; 是
• 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%; 98%
• Linear Formula: IC6H4CF3

DETAILS

MP Biomedicals - 05212517

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 365858

Packaging
1, 5 g in glass bottle