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

• ChemBase ID: 292018
• Molecular Formular: C7H5BrClFO
• Molecular Mass: 239.4694032
• Monoisotopic Mass: 237.91963268
• SMILES: COc1cc(F)c(Cl)cc1Br
• Canonical SMILES: COc1cc(F)c(cc1Br)Cl
• InChI: InChI=1S/C7H5BrClFO/c1-11-7-3-6(10)5(9)2-4(7)8/h2-3H,1H3
• InChIKey: NVSMLSKXNOHPFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-5-chloro-4-fluoro-2-methoxybenzene
• IUPAC Traditional name: 1-bromo-5-chloro-4-fluoro-2-methoxybenzene
• Synonyms: 1-Bromo-5-chloro-4-fluoro-2-methoxybenzene

Database IDs

• CAS Number: 949892-08-4
• MDL Number: MFCD18783171
• PubChem SID: 180677549
• PubChem CID: 53217087

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3310738
• LogD (pH = 7.4): 3.3310738
• Log P: 3.3310738
• Molar Refractivity: 45.1652 cm^3
• Polarizability: 17.53504 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%