2-bromo-4-chloro-1-fluorobenzene

• ChemBase ID: 61799
• Molecular Formular: C6H3BrClF
• Molecular Mass: 209.4434232
• Monoisotopic Mass: 207.909068
• SMILES: c1(c(cc(cc1)Cl)Br)F
• Canonical SMILES: Clc1ccc(c(c1)Br)F
• InChI: InChI=1S/C6H3BrClF/c7-5-3-4(8)1-2-6(5)9/h1-3H
• InChIKey: YFFUYGSLQXVHMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-chloro-1-fluorobenzene
• IUPAC Traditional name: 2-bromo-4-chloro-1-fluorobenzene
• Synonyms: 2-Fluoro-5-chlorobromobenzene; 2-Bromo-4-chloro-1-fluorobenzene 97%; 2-Bromo-4-chloro-1-fluorobenzene; 2-Bromo-4-chlorofluorobenzene; 3-Bromo-4-fluorochlorobenzene; 2-溴-4-氯-1-氟苯

Database IDs

• CAS Number: 1996-30-1
• MDL Number: MFCD00672934
• PubChem SID: 162027538; 24879050
• PubChem CID: 2773264

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.488745
• LogD (pH = 7.4): 3.488745
• Log P: 3.488745
• Molar Refractivity: 38.702 cm^3
• Polarizability: 14.949682 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 180 °C(lit.); 180°C; 180°C
• Flash Point: 85°C; 85°C(185°F)
• Density: 1.719; 1.719 g/mL at 25 °C(lit.); 1.74
• Refractive Index: 1.554; n20/D 1.554(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 96%; 97%; 98%
• Linear Formula: BrC6H3(Cl)F

DETAILS

Sigma Aldrich - 548685

Packaging
5, 25 g in glass bottle