1-iodo-3-(trifluoromethyl)benzene

• ChemBase ID: 9987
• Molecular Formular: C7H4F3I
• Molecular Mass: 272.0063396
• Monoisotopic Mass: 271.93098279
• SMILES: c1cc(cc(c1)C(F)(F)F)I
• Canonical SMILES: Ic1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C7H4F3I/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H
• InChIKey: IGISPMBUGPHLBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-iodo-3-(trifluoromethyl)benzene
• Synonyms: 3-Iodobenzotrifluoride; 3-Iodo-α,α,α-trifluorotoluene; 3-Iodobenzotrifluoride; m-IODOBENZOTRIFLUORIDE; 1-Iodo-3-(trifluoromethyl)benzene; 3-Iodo-alpha,alpha,alpha-trifluorotoluene; 3-Iodobenzotrifluoride 99%; 1-iodo-3-(trifluoromethyl)benzene; 3-碘-α,α,α-三氟甲苯; 3-碘三氟甲苯

Database IDs

• CAS Number: 401-81-0
• EC Number: 206-934-7
• MDL Number: MFCD00001049
• Beilstein Number: 2088596
• PubChem SID: 160973294; 24852409
• PubChem CID: 67868

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: 17.047384 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°C
• Boiling Point: 81-82°C/24mm; 82°C/25mm; 82-82.5 °C/25 mmHg(lit.); 82-83°C/25mm
• Flash Point: 158 °F; 70 °C; 70°C; 70°C(158°F)
• Density: 1.882; 1.887; 1.887 g/mL at 25 °C(lit.)
• Refractive Index: 1.517; 1.5170; 1.5185; n20/D 1.517(lit.)

Safety Information

• Storage Warning: Corrosive/Irritant/Light Sensitive/Keep Cold; IRRITANT, CORROSIVE; Light Sensitive
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34; 36/37/38
• Safety Statements: 23-26-37-60; 26-27-36/37/39-45
• TSCA Listed: true; 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; 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 3265 8/PG 2

Product Information

• Purity: 97%; 98%; 98+%
• Linear Formula: IC6H4CF3

DETAILS

MP Biomedicals - 05212497

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 206563

Packaging
25, 100 g in glass bottle