4-bromo-2-fluoro-1-iodobenzene

• ChemBase ID: 6854
• Molecular Formular: C6H3BrFI
• Molecular Mass: 300.8948932
• Monoisotopic Mass: 299.84468832
• SMILES: c1(ccc(c(c1)F)I)Br
• Canonical SMILES: Brc1ccc(c(c1)F)I
• InChI: InChI=1S/C6H3BrFI/c7-4-1-2-6(9)5(8)3-4/h1-3H
• InChIKey: XRMZKCQCINEBEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-fluoro-1-iodobenzene
• IUPAC Traditional name: 4-bromo-2-fluoro-1-iodobenzene
• Synonyms: 4-Bromo-2-fluoro-1-iodobenzene; 3-Fluoro-4-iodobromobenzene; 1-Bromo-3-fluoro-4-iodobenzene 97%; 1-Bromo-3-fluoro-4-iodobenzene; 4-Bromo-2-fluoro-1-iodobenzene; 1-BROMO-3-FLUORO-4-IODOBENZENE; 1-溴-3-氟-4-碘苯; 4-溴-2-氟-1-碘苯

Database IDs

• CAS Number: 105931-73-5
• MDL Number: MFCD00010608
• Beilstein Number: 4740250
• PubChem SID: 160970161; 24857100
• PubChem CID: 2724516

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: 18.519613 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-50°C; 48-51 °C(lit.); 48-51°C
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• Storage Warning: IRRITANT; Irritant; 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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%; 99%
• Linear Formula: BrC6H3(F)I

DETAILS

Sigma Aldrich - 283304

Packaging
25 g in glass bottle