1-(1,1-difluoroethyl)-3-ethoxybenzene

• ChemBase ID: 32102
• Molecular Formular: C10H12F2O
• Molecular Mass: 186.1984864
• Monoisotopic Mass: 186.08562144
• SMILES: FC(F)(C)c1cccc(c1)OCC
• Canonical SMILES: CCOc1cccc(c1)C(F)(F)C
• InChI: InChI=1S/C10H12F2O/c1-3-13-9-6-4-5-8(7-9)10(2,11)12/h4-7H,3H2,1-2H3
• InChIKey: QQRXDPGAFZULAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,1-difluoroethyl)-3-ethoxybenzene
• IUPAC Traditional name: 1-(1,1-difluoroethyl)-3-ethoxybenzene
• Synonyms: 1-(1,1-Difluoroethyl)-3-ethoxybenzene

Database IDs

• MDL Number: MFCD11845813
• PubChem SID: 160995409
• PubChem CID: 45790659

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.809533
• LogD (pH = 7.4): 2.809533
• Log P: 2.809533
• Molar Refractivity: 47.3756 cm^3
• Polarizability: 17.799728 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: 95%