4-fluoro-2-iodo-1-methylbenzene

• ChemBase ID: 11943
• Molecular Formular: C7H6FI
• Molecular Mass: 236.0254132
• Monoisotopic Mass: 235.94982641
• SMILES: c1c(cc(c(c1)C)I)F
• Canonical SMILES: Fc1ccc(c(c1)I)C
• InChI: InChI=1S/C7H6FI/c1-5-2-3-6(8)4-7(5)9/h2-4H,1H3
• InChIKey: RZGYAMQMAVTAKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-iodo-1-methylbenzene
• IUPAC Traditional name: 4-fluoro-2-iodo-1-methylbenzene
• Synonyms: 4-Fluoro-2-iodotoluene; 4-Fluoro-2-iodotoluene; 4-Fluoro-2-iodo-1-methylbenzene; 4-Fluoro-2-iodotoluene 98%; 4-Fluoro-2-iodo-1-methylbenzene; 4-氟-2-碘甲苯

Database IDs

• CAS Number: 13194-67-7
• EC Number: 236-153-7
• MDL Number: MFCD00013709
• Beilstein Number: 2242594
• PubChem SID: 160975250; 24883248
• PubChem CID: 83220

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5583136
• LogD (pH = 7.4): 3.5583136
• Log P: 3.5583136
• Molar Refractivity: 44.6781 cm^3
• Polarizability: 17.041695 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 204°C; 204-208°C; 206-208°C; 92-94 °C/15 mmHg(lit.)
• Flash Point: 186.8 °F; 86 °C; 87°C; 87°C(189°F)
• Density: 1.752 g/mL at 25 °C(lit.); 1.81
• Refractive Index: 1.578; 1.5780; 1.5795; n20/D 1.5800(lit.)

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT; Light Sensitive
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 2810
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-52/53; 36/38
• Safety Statements: 26-37; 45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301; H315-H319-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P403+P235-P501A; P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: 97%; 98%
• Linear Formula: IC6H3(F)CH3

DETAILS

Sigma Aldrich - 643068

Packaging
5, 25 g in glass bottle