2-fluoro-4-iodo-1-methylbenzene

• ChemBase ID: 97035
• Molecular Formular: C7H6FI
• Molecular Mass: 236.0254132
• Monoisotopic Mass: 235.94982641
• SMILES: Fc1c(ccc(c1)I)C
• Canonical SMILES: Ic1ccc(c(c1)F)C
• InChI: InChI=1S/C7H6FI/c1-5-2-3-6(9)4-7(5)8/h2-4H,1H3
• InChIKey: QZLWTFTXGKKCHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 39998-81-7
• EC Number: 254-740-6
• MDL Number: MFCD00001045
• Beilstein Number: 2432998
• PubChem SID: 162083662; 24857362
• PubChem CID: 123492

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: 17.041607 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 22-24°C; 22-24°C
• Boiling Point: 206-208°C; 206-208°C
• Flash Point: 174.2 °F; 79 °C; 79°C; 79°C(174°F)
• Refractive Index: 1.578; 1.5780; n20/D 1.578(lit.)

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: 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: 98%; 99%
• Linear Formula: CH3C6H3(F)I