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

• ChemBase ID: 99756
• Molecular Formular: C7H5BrClF
• Molecular Mass: 223.4700032
• Monoisotopic Mass: 221.92471806
• SMILES: Fc1c(cc(c(c1)Br)Cl)C
• Canonical SMILES: Fc1cc(Br)c(cc1C)Cl
• InChI: InChI=1S/C7H5BrClF/c1-4-2-6(9)5(8)3-7(4)10/h2-3H,1H3
• InChIKey: KKCFZSZRHRVSRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 201849-17-4
• MDL Number: MFCD00143269
• PubChem SID: 162086005
• PubChem CID: 2773272

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: 16.673653 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95+%; 97%