1-bromo-2-fluoro-4-iodobenzene

• ChemBase ID: 6858
• Molecular Formular: C6H3BrFI
• Molecular Mass: 300.8948932
• Monoisotopic Mass: 299.84468832
• SMILES: Brc1c(F)cc(cc1)I
• Canonical SMILES: Ic1ccc(c(c1)F)Br
• InChI: InChI=1S/C6H3BrFI/c7-5-2-1-4(9)3-6(5)8/h1-3H
• InChIKey: OCODJNASCDFXSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-fluoro-4-iodobenzene
• IUPAC Traditional name: 1-bromo-2-fluoro-4-iodobenzene
• Synonyms: 4-Bromo-3-fluoroiodobenzene; 1-Bromo-2-fluoro-4-iodobenzene; 1-Bromo-2-fluoro-4-iodobenzene; 4-Bromo-3-fluoroiodobenzene 98%; 4-Bromo-3-fluoroiodobenzene; 1-Bromo-2-fluoro-4-iodobenzene; 4-溴-3-氟碘苯; 1-溴-2-氟-4-碘苯

Database IDs

• CAS Number: 136434-77-0
• MDL Number: MFCD00042577
• Beilstein Number: 4740251
• PubChem SID: 160970165; 24882935
• PubChem CID: 2725006

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: 18.515919 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-38 °C(lit.); 34-38°C; 34-38°C; 37-38°C
• Boiling Point: 80°C/2.5mm; 80°C/2.5mm
• Flash Point: >110 °C; >110°C; >110°C(230°F); >230 °F

Safety Information

• Storage Warning: IRRITANT, LIGHT SENSITIVE; Irritant/Light Sensitive/Keep Cold; Light Sensitive
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-52/53; 36/38
• Safety Statements: 26-37; 36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H315-H319
• GHS Precautionary statements: P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 638404

Packaging
5 g in glass bottle