1-bromo-3-chloro-2-fluorobenzene

• ChemBase ID: 12180
• Molecular Formular: C6H3BrClF
• Molecular Mass: 209.4434232
• Monoisotopic Mass: 207.909068
• SMILES: c1cc(c(c(c1)Br)F)Cl
• Canonical SMILES: Fc1c(Cl)cccc1Br
• InChI: InChI=1S/C6H3BrClF/c7-4-2-1-3-5(8)6(4)9/h1-3H
• InChIKey: DRNWNTAANHEQMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-chloro-2-fluorobenzene
• IUPAC Traditional name: 1-bromo-3-chloro-2-fluorobenzene
• Synonyms: 3-Chloro-2-fluorobromobenzene; 1-Bromo-3-chloro-2-fluorobenzene; 1-Bromo-3-chloro-2-fluorobenzene; 3-Chloro-2-fluorobromobenzene 98%

Database IDs

• CAS Number: 144584-65-6
• MDL Number: MFCD03412182
• PubChem SID: 160975487
• PubChem CID: 3685762

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: 14.97647 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43°C
• Boiling Point: 88-92°C/24mm
• Flash Point: 74°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: 95+%