1-bromo-4-fluoro-2-iodobenzene

• ChemBase ID: 100310
• Molecular Formular: C6H3BrFI
• Molecular Mass: 300.8948932
• Monoisotopic Mass: 299.84468832
• SMILES: Brc1c(cc(cc1)F)I
• Canonical SMILES: Fc1ccc(c(c1)I)Br
• InChI: InChI=1S/C6H3BrFI/c7-5-2-1-4(8)3-6(5)9/h1-3H
• InChIKey: QDCBSSUCEUMLGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-fluoro-2-iodobenzene
• IUPAC Traditional name: 1-bromo-4-fluoro-2-iodobenzene
• Synonyms: 1-Bromo-4-fluoro-2-iodobenzene; 2-Bromo-5-fluoroiodobenzene 97%; 2-Iodo-4-fluorobromobenzene; 1-Bromo-4-fluoro-2-iodobenzene; 2-Bromo-4-fluoroiodobenzene; 2-碘-4-氟溴苯; 1-溴-4-氟-2-碘苯; 2-溴-4-氟碘苯

Database IDs

• CAS Number: 202865-72-3
• MDL Number: MFCD00042578
• PubChem SID: 162087771; 24877628
• PubChem CID: 2773370

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: 18.516161 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 235 °C(lit.); 235°C; 235°C
• Flash Point: >110 °C; >110°C; >110°C(230°F); >230 °F; 110 °C; 230 °F
• Density: 2.3; 2.3 g/mL at 25 °C(lit.); 2.300; 2.300 g/mL at 25 °C
• Refractive Index: 1.63; 1.6300; n20/D 1.628(lit.); n20/D 1.630

Safety Information

• Storage Warning: Irritant/Light Sensitive; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• 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
• Empirical Formula (Hill Notation): C6H3BrFI

DETAILS

Sigma Aldrich - 686786

Packaging
1, 10 g in glass bottle

Sigma Aldrich - 528935

Packaging
10 g in glass bottle