1-(2-bromo-1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methoxybenzene

• ChemBase ID: 94841
• Molecular Formular: C10H7BrF6O
• Molecular Mass: 337.0563992
• Monoisotopic Mass: 335.95844616
• SMILES: O(c1c(cccc1)C(Br)(C(F)(F)F)C(F)(F)F)C
• Canonical SMILES: COc1ccccc1C(C(F)(F)F)(C(F)(F)F)Br
• InChI: InChI=1S/C10H7BrF6O/c1-18-7-5-3-2-4-6(7)8(11,9(12,13)14)10(15,16)17/h2-5H,1H3
• InChIKey: UZUVKUZDUBHAOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromo-1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methoxybenzene
• IUPAC Traditional name: 1-(2-bromo-1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methoxybenzene
• Synonyms: 2-Bromo-1,1,1,3,3,3-hexafluoro-2-(2-methoxyphenyl)propane 97%

Database IDs

• CAS Number: 70430-22-7
• MDL Number: MFCD08458068
• PubChem SID: 162081495
• PubChem CID: 26985375

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.48204
• LogD (pH = 7.4): 4.48204
• Log P: 4.48204
• Molar Refractivity: 55.8316 cm^3
• Polarizability: 20.66611 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant