2-chloro-1-fluoro-4-iodobenzene

• ChemBase ID: 7469
• Molecular Formular: C6H3ClFI
• Molecular Mass: 256.4438932
• Monoisotopic Mass: 255.895204
• SMILES: c1(I)cc(Cl)c(F)cc1
• Canonical SMILES: Ic1ccc(c(c1)Cl)F
• InChI: InChI=1S/C6H3ClFI/c7-5-3-4(9)1-2-6(5)8/h1-3H
• InChIKey: OMASDGWBVAVFQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-fluoro-4-iodobenzene
• IUPAC Traditional name: 2-chloro-1-fluoro-4-iodobenzene
• Synonyms: 3-Chloro-4-fluoroiodobenzene; 3-Chloro-4-fluoroiodobenzene; 3-Chloro-4-fluoro-1-iodobenzene; 3-Chloro-4-fluoroiodobenzene 98%; 3-Chloro-4-fluoroiodobenzene; 2-Chloro-1-fluoro-4-iodobenzene; 2-Chloro-1-fluoro-4-iodobenzene; 3-氯-4-氟碘苯; 2-氯-1-氟-4-碘苯

Database IDs

• CAS Number: 156150-67-3
• EC Number: 000-000-0
• MDL Number: MFCD00042210
• PubChem SID: 24878644; 160970776
• PubChem CID: 2724605

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: 17.354288 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94-95 °C/15 mmHg(lit.); 94-95°C/15mm; 94-95°C/15mm
• Flash Point: >110°C; >110°C(230°F); 110 °C; 230 °F
• Density: 2.008 g/mL at 25 °C(lit.); 2.020
• Refractive Index: 1.6040; 1.6050; n20/D 1.604(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Store under Argon/Keep Cold; 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: 95+%; 98%
• Linear Formula: ClC6H3(F)I

DETAILS

Sigma Aldrich - 542903

Packaging
25 g in glass bottle