4-bromo-2-(difluoromethoxy)-1-fluorobenzene

• ChemBase ID: 97610
• Molecular Formular: C7H4BrF3O
• Molecular Mass: 241.0052696
• Monoisotopic Mass: 239.93976141
• SMILES: O(c1cc(ccc1F)Br)C(F)F
• Canonical SMILES: FC(Oc1cc(Br)ccc1F)F
• InChI: InChI=1S/C7H4BrF3O/c8-4-1-2-5(9)6(3-4)12-7(10)11/h1-3,7H
• InChIKey: PMRMESFXMAREHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(difluoromethoxy)-1-fluorobenzene
• IUPAC Traditional name: 4-bromo-2-(difluoromethoxy)-1-fluorobenzene
• Synonyms: 4-Bromo-2-(difluoromethoxy)-1-fluorobenzene; 5-Bromo-alpha,alpha,2-trifluoroanisole; 3-(Difluoromethoxy)-4-fluorobromobenzene

Database IDs

• CAS Number: 954235-78-0
• MDL Number: MFCD11036068
• PubChem SID: 162084206
• PubChem CID: 45158709

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6537874
• LogD (pH = 7.4): 3.6537874
• Log P: 3.6537874
• Molar Refractivity: 40.3693 cm^3
• Polarizability: 15.4395685 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%