1-bromo-2-chloro-4-fluoro-5-methylbenzene

• ChemBase ID: 99757
• Molecular Formular: C7H5BrClF
• Molecular Mass: 223.4700032
• Monoisotopic Mass: 221.92471806
• SMILES: Fc1c(cc(c(c1)Cl)Br)C
• Canonical SMILES: Fc1cc(Cl)c(cc1C)Br
• InChI: InChI=1S/C7H5BrClF/c1-4-2-5(8)6(9)3-7(4)10/h2-3H,1H3
• InChIKey: DNHPIRQSZOBOQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-chloro-4-fluoro-5-methylbenzene
• IUPAC Traditional name: 1-bromo-2-chloro-4-fluoro-5-methylbenzene
• Synonyms: 5-Bromo-4-chloro-2-fluorotoluene 97%

Database IDs

• CAS Number: 201849-18-5
• MDL Number: MFCD00143430
• PubChem SID: 162086006
• PubChem CID: 2773273

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: 16.676962 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant