1-fluoro-2-iodo-4-methylbenzene

• ChemBase ID: 7355
• Molecular Formular: C7H6FI
• Molecular Mass: 236.0254132
• Monoisotopic Mass: 235.94982641
• SMILES: c1c(c(cc(c1)C)I)F
• Canonical SMILES: Cc1ccc(c(c1)I)F
• InChI: InChI=1S/C7H6FI/c1-5-2-3-6(8)7(9)4-5/h2-4H,1H3
• InChIKey: XJWZEEGCMBQBNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-2-iodo-4-methylbenzene
• IUPAC Traditional name: 1-fluoro-2-iodo-4-methylbenzene
• Synonyms: 1-Fluoro-2-iodo-4-methylbenzene; 4-Fluoro-3-iodotoluene; 4-Fluoro-3-iodotoluene; 4-Fluoro-3-iodotoluene 97%; 4-氟-3-碘甲苯

Database IDs

• CAS Number: 452-82-4; 542-82-4
• MDL Number: MFCD00079759
• PubChem SID: 24883452; 160970662
• PubChem CID: 232023

CALCULATED PROPERTIES

• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• 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: 17.050447 Å^3

PROPERTIES

Physical Property

• Boiling Point: 106°C/18mm; 122-125 °C/30 mmHg(lit.); 122-125°C/30mm
• Flash Point: 140 °F; 60 °C; 60°C
• Density: 1.833; 1.833 g/mL at 25 °C(lit.)
• Refractive Index: 1.58; 1.77; n20/D 1.5800(lit.)

Safety Information

• Storage Warning: Flammable/Toxic/Light Sensitive/Keep Cold; IRRITANT
• European Hazard Symbols: Toxic (T)
• UN Number: 1992
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 25-52/53
• Safety Statements: 26-45
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301
• GHS Precautionary statements: 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 1992 3/PG 3

Product Information

• Purity: 95+%; 97%; 99%
• Linear Formula: FC6H3(I)CH3

DETAILS

Sigma Aldrich - 646334

Packaging
1, 5 g in glass bottle