2-fluoro-1-iodo-4-methylbenzene

• ChemBase ID: 100060
• Molecular Formular: C7H6FI
• Molecular Mass: 236.0254132
• Monoisotopic Mass: 235.94982641
• SMILES: Fc1c(ccc(c1)C)I
• Canonical SMILES: Cc1ccc(c(c1)F)I
• InChI: InChI=1S/C7H6FI/c1-5-2-3-7(9)6(8)4-5/h2-4H,1H3
• InChIKey: XVHYSMVSLDIUCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 452-79-9
• MDL Number: MFCD00143162
• PubChem SID: 162087762; 24882717
• PubChem CID: 2774524

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: 17.050652 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 138-139 °C/9 mmHg(lit.); 138-139°C/9mm
• Flash Point: 197.6 °F; 92 °C; 92°C(198°F)
• Density: 1.803; 1.803 g/mL at 25 °C(lit.)
• Refractive Index: 1.5810; n20/D 1.5810(lit.)

Safety Information

• Storage Warning: Irritant; Light Sensitive
• German water hazard class: 3
• Risk Statements: 52/53
• Safety Statements: 23-24/25; 60-61
• TSCA Listed: 否
• GHS Hazard statements: H227-H402-H412
• GHS Precautionary statements: P210-P280-P273-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Linear Formula: IC6H3FCH3

DETAILS

Sigma Aldrich - 635154

Packaging
1, 5 g in glass bottle