1-(bromomethoxy)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene

• ChemBase ID: 15254
• Molecular Formular: C8H2BrF7O
• Molecular Mass: 326.9937024
• Monoisotopic Mass: 325.91772422
• SMILES: C(c1c(c(c(c(c1F)F)OCBr)F)F)(F)(F)F
• Canonical SMILES: BrCOc1c(F)c(F)c(c(c1F)F)C(F)(F)F
• InChI: InChI=1S/C8H2BrF7O/c9-1-17-7-5(12)3(10)2(8(14,15)16)4(11)6(7)13/h1H2
• InChIKey: AQZLLUWPHAEDTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethoxy)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(bromomethoxy)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene
• Synonyms: 4-Bromomethoxy-2,3,5,6-tetrafluoro-benzotrifluoride

Database IDs

• MDL Number: MFCD06246022
• PubChem SID: 160978561
• PubChem CID: 2769650

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7977047
• LogD (pH = 7.4): 3.7977047
• Log P: 3.7977047
• Molar Refractivity: 46.8165 cm^3
• Polarizability: 17.214598 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%