1-fluoro-4-iodo-2-methylbenzene

• ChemBase ID: 7617
• Molecular Formular: C7H6FI
• Molecular Mass: 236.0254132
• Monoisotopic Mass: 235.94982641
• SMILES: Cc1c(F)ccc(I)c1
• Canonical SMILES: Ic1ccc(c(c1)C)F
• InChI: InChI=1S/C7H6FI/c1-5-4-6(9)2-3-7(5)8/h2-4H,1H3
• InChIKey: DYQIYXDSKUUZRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-iodo-2-methylbenzene
• IUPAC Traditional name: 1-fluoro-4-iodo-2-methylbenzene
• Synonyms: 2-Fluoro-5-iodotoluene; 2-Fluoro-5-iodotoluene; 2-Fluoro-5-iodotoluene 99%; 2-氟-5-碘甲苯

Database IDs

• CAS Number: 452-68-6
• EC Number: 207-206-1
• MDL Number: MFCD00013710
• Beilstein Number: 2433078
• PubChem SID: 160970924
• PubChem CID: 521178

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: 17.041422 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 86-87°C/9mm; 86-87°C/9mm
• Refractive Index: 1.578; 1.5780

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 98%; 99%

DETAILS

MP Biomedicals - 05208853

MP Biomedicals Rare Chemical collection