1-fluoro-3-iodo-2-methylbenzene

• ChemBase ID: 100059
• Molecular Formular: C7H6FI
• Molecular Mass: 236.0254132
• Monoisotopic Mass: 235.94982641
• SMILES: Fc1c(c(ccc1)I)C
• Canonical SMILES: Cc1c(F)cccc1I
• InChI: InChI=1S/C7H6FI/c1-5-6(8)3-2-4-7(5)9/h2-4H,1H3
• InChIKey: MSPXWJMFEVAKHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-3-iodo-2-methylbenzene
• IUPAC Traditional name: 1-fluoro-3-iodo-2-methylbenzene
• Synonyms: 2-Fluoro-6-iodotoluene; 2-Fluoro-6-iodotoluene; 2-氟-6-碘甲苯

Database IDs

• CAS Number: 443-85-6
• MDL Number: MFCD00142922
• PubChem SID: 162086489; 24883453
• PubChem CID: 2774523

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: 17.043253 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 117 °C/9 mmHg(lit.)
• Flash Point: 183.2 °F; 84 °C
• Density: 1.8080 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5830(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 2810
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-41-51/53
• Safety Statements: 26-39-61
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H318
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338
• 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%
• Linear Formula: FC6H3(I)CH3

DETAILS

Sigma Aldrich - 646342

Packaging
1 g in glass bottle