1-bromo-4-chloro-2-fluoro-3-methylbenzene

• ChemBase ID: 294500
• Molecular Formular: C7H5BrClF
• Molecular Mass: 223.4700032
• Monoisotopic Mass: 221.92471806
• SMILES: Cc1c(F)c(Br)ccc1Cl
• Canonical SMILES: Clc1ccc(c(c1C)F)Br
• InChI: InChI=1S/C7H5BrClF/c1-4-6(9)3-2-5(8)7(4)10/h2-3H,1H3
• InChIKey: CKQJSLXOBAZJLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-chloro-2-fluoro-3-methylbenzene
• IUPAC Traditional name: 1-bromo-4-chloro-2-fluoro-3-methylbenzene
• Synonyms: 1-Bromo-4-chloro-2-fluoro-3-methylbenzene

Database IDs

• CAS Number: 943830-58-8
• PubChem SID: 180680031
• PubChem CID: 13340108

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0021663
• LogD (pH = 7.4): 4.0021663
• Log P: 4.0021663
• Molar Refractivity: 43.7432 cm^3
• Polarizability: 16.670591 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%