1-chloro-2-fluoro-3-iodobenzene

• ChemBase ID: 94758
• Molecular Formular: C6H3ClFI
• Molecular Mass: 256.4438932
• Monoisotopic Mass: 255.895204
• SMILES: Ic1c(c(ccc1)Cl)F
• Canonical SMILES: Fc1c(Cl)cccc1I
• InChI: InChI=1S/C6H3ClFI/c7-4-2-1-3-5(9)6(4)8/h1-3H
• InChIKey: MHRRZKUNYYQXTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-fluoro-3-iodobenzene
• IUPAC Traditional name: 1-chloro-2-fluoro-3-iodobenzene
• Synonyms: 3-Chloro-2-fluoroiodobenzene; 1-Chloro-2-fluoro-3-iodobenzene; 3-Chloro-2-fluoroiodobenzene; 3-氯-2-氟碘苯

Database IDs

• CAS Number: 72373-82-1
• MDL Number: MFCD03094152
• PubChem SID: 24879763; 162081412
• PubChem CID: 2778219

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.648937
• LogD (pH = 7.4): 3.648937
• Log P: 3.648937
• Molar Refractivity: 44.4417 cm^3
• Polarizability: 17.36449 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 234 °C(lit.); 234°C
• Flash Point: >110 °C; >110°C; >230 °F
• Density: 2.008
• Refractive Index: 1.601; n20/D 1.6010(lit.)

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: ClC6H3(F)I

DETAILS

Sigma Aldrich - 558656

Packaging
5 g in glass bottle