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

• ChemBase ID: 93482
• Molecular Formular: C7H5BrClF
• Molecular Mass: 223.4700032
• Monoisotopic Mass: 221.92471806
• SMILES: Brc1cc(c(cc1F)C)Cl
• Canonical SMILES: Clc1cc(Br)c(cc1C)F
• InChI: InChI=1S/C7H5BrClF/c1-4-2-7(10)5(8)3-6(4)9/h2-3H,1H3
• InChIKey: GYFUSHKOOPPODA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-5-chloro-2-fluoro-4-methylbenzene
• IUPAC Traditional name: 1-bromo-5-chloro-2-fluoro-4-methylbenzene
• Synonyms: 1-Bromo-5-chloro-2-fluoro-4-methylbenzene; 4-Bromo-2-chloro-5-fluorotoluene 99%; 1-Bromo-5-chloro-2-fluoro-4-methylbenzene; 4-Bromo-2-chloro-5-fluorotoluene; 1-Bromo-5-chloro-2-fluoro-4-methyl-benzene

Database IDs

• CAS Number: 93765-83-4
• MDL Number: MFCD00236592
• PubChem SID: 162080167
• PubChem CID: 2736228

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: 16.664713 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100-103°C/22mm
• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%