1-fluoro-3-iodo-5-methylbenzene

• ChemBase ID: 94986
• Molecular Formular: C7H6FI
• Molecular Mass: 236.0254132
• Monoisotopic Mass: 235.94982641
• SMILES: Ic1cc(cc(c1)C)F
• Canonical SMILES: Cc1cc(F)cc(c1)I
• InChI: InChI=1S/C7H6FI/c1-5-2-6(8)4-7(9)3-5/h2-4H,1H3
• InChIKey: OIYMMFUTIUURQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-3-iodo-5-methylbenzene
• IUPAC Traditional name: 1-fluoro-3-iodo-5-methylbenzene
• Synonyms: 3-Fluoro-5-iodomethylbenzene; 3-Fluoro-5-iodotoluene 98%; 3-Fluoro-5-methyliodobenzene; 5-Fluoro-3-iodotoluene; 3-氟-5-碘甲苯; 5-氟-3-碘甲苯

Database IDs

• CAS Number: 491862-84-1
• MDL Number: MFCD07779015
• PubChem SID: 162081637
• PubChem CID: 12020436

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: 17.040516 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 188.6 °F; 87 °C
• Density: 1.773 g/mL at 25 °C
• Refractive Index: n20/D 1.577

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: 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 2810 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H6FI

DETAILS

Sigma Aldrich - 678880

Packaging
1 g in glass bottle