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

• ChemBase ID: 100916
• Molecular Formular: C7H5BrClF
• Molecular Mass: 223.4700032
• Monoisotopic Mass: 221.92471806
• SMILES: Clc1c(c(ccc1Br)F)C
• Canonical SMILES: Fc1ccc(c(c1C)Cl)Br
• InChI: InChI=1S/C7H5BrClF/c1-4-6(10)3-2-5(8)7(4)9/h2-3H,1H3
• InChIKey: VHQALVHKNXDJRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-chloro-4-fluoro-3-methylbenzene
• IUPAC Traditional name: 1-bromo-2-chloro-4-fluoro-3-methylbenzene
• Synonyms: 1-Bromo-2-chloro-4-fluoro-3-methylbenzene; 3-Bromo-2-chloro-6-fluorotoluene 97%; 3-Bromo-2-chloro-6-fluorotoluene

Database IDs

• CAS Number: 203302-92-5
• MDL Number: MFCD00236591
• PubChem SID: 162086664
• PubChem CID: 2736227

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: 16.679379 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive