1-bromo-4-ethoxy-2-(trifluoromethyl)benzene

• ChemBase ID: 95439
• Molecular Formular: C9H8BrF3O
• Molecular Mass: 269.0584296
• Monoisotopic Mass: 267.97106154
• SMILES: FC(c1c(ccc(c1)OCC)Br)(F)F
• Canonical SMILES: CCOc1ccc(c(c1)C(F)(F)F)Br
• InChI: InChI=1S/C9H8BrF3O/c1-2-14-6-3-4-8(10)7(5-6)9(11,12)13/h3-5H,2H2,1H3
• InChIKey: SMBKTJHPNAJJOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-ethoxy-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-bromo-4-ethoxy-2-(trifluoromethyl)benzene
• Synonyms: 2-Bromo-5-ethoxybenzotrifluoride; 1-Bromo-4-ethoxy-2-(trifluoromethyl)benzene

Database IDs

• CAS Number: 156605-95-7
• MDL Number: MFCD08059528
• PubChem SID: 162082088
• PubChem CID: 22034993

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8189836
• LogD (pH = 7.4): 3.8189836
• Log P: 3.8189836
• Molar Refractivity: 50.8663 cm^3
• Polarizability: 18.966513 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%