4-chloro-2-fluoro-1-iodobenzene

• ChemBase ID: 7169
• Molecular Formular: C6H3ClFI
• Molecular Mass: 256.4438932
• Monoisotopic Mass: 255.895204
• SMILES: c1c(cc(c(c1)I)F)Cl
• Canonical SMILES: Clc1ccc(c(c1)F)I
• InChI: InChI=1S/C6H3ClFI/c7-4-1-2-6(9)5(8)3-4/h1-3H
• InChIKey: RSTFBOIFYXJIMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-fluoro-1-iodobenzene
• IUPAC Traditional name: 4-chloro-2-fluoro-1-iodobenzene
• Synonyms: 4-Chloro-2-fluoroiodobenzene 99%; 4-Chloro-2-fluoroiodobenzene; 4-Chloro-2-fluoro-1-iodobenzene; 4-Chloro-2-fluoroiodobenzene; 4-氯-2-氟碘苯; 4-氯-2-氟-1-碘苯

Database IDs

• CAS Number: 6797-79-1
• EC Number: 000-000-0
• MDL Number: MFCD00079729
• Beilstein Number: 6288419
• PubChem SID: 24878524; 160970476
• PubChem CID: 2736562

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: 17.343006 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 17-19°C
• Boiling Point: 107°C/18mm; 217 °C(lit.); 217°C
• Flash Point: >110°C(230°F); 110 °C; 230 °F
• Density: 1.98 g/mL at 25 °C(lit.); 1.980
• Refractive Index: 1.606; 1.6060; n20/D 1.606(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%; 99%
• Linear Formula: ClC6H3(F)I

DETAILS

Sigma Aldrich - 541184

Packaging
5 g in glass bottle