2-bromo-4-fluoro-1-iodobenzene

• ChemBase ID: 13696
• Molecular Formular: C6H3BrFI
• Molecular Mass: 300.8948932
• Monoisotopic Mass: 299.84468832
• SMILES: c1(c(cc(cc1)F)Br)I
• Canonical SMILES: Fc1ccc(c(c1)Br)I
• InChI: InChI=1S/C6H3BrFI/c7-5-3-4(8)1-2-6(5)9/h1-3H
• InChIKey: GKGPZAZTXZCUMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-fluoro-1-iodobenzene
• IUPAC Traditional name: 2-bromo-4-fluoro-1-iodobenzene
• Synonyms: 2-Bromo-4-fluoroiodobenzene; 2-Bromo-4-fluoro-1-iodobenzene; 2-Bromo-4-fluoro-1-iodobenzene 97%; 2-Bromo-4-fluoroiodobenzene; 2-Bromo-4-fluoro-1-iodobenzene; 2-溴-4-氟-1-碘苯; 2-溴-4-氟碘苯

Database IDs

• CAS Number: 202865-73-4
• MDL Number: MFCD00142868
• Beilstein Number: 6288420
• PubChem SID: 160977003; 24881497
• PubChem CID: 2773372

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.813645
• LogD (pH = 7.4): 3.813645
• Log P: 3.813645
• Molar Refractivity: 47.2597 cm^3
• Polarizability: 18.516035 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 224-225 °C(lit.); 224-225°C; 224-225°C
• Flash Point: >110 °C; >110°C; >110°C(230°F); >230 °F
• Density: 1.33; 2.323; 2.323 g/mL at 25 °C(lit.)
• Refractive Index: 1.6290; 1.6292; n20/D 1.6280(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%; 98+%
• Linear Formula: BrC6H3(F)I

DETAILS

Sigma Aldrich - 594326

Packaging
1, 5 g in glass bottle