1-(difluoromethoxy)-2-ethynylbenzene

• ChemBase ID: 241910
• Molecular Formular: C9H6F2O
• Molecular Mass: 168.1401464
• Monoisotopic Mass: 168.03867125
• SMILES: C(#C)c1c(OC(F)F)cccc1
• Canonical SMILES: C#Cc1ccccc1OC(F)F
• InChI: InChI=1S/C9H6F2O/c1-2-7-5-3-4-6-8(7)12-9(10)11/h1,3-6,9H
• InChIKey: XMEAIJWQSPPMCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(difluoromethoxy)-2-ethynylbenzene
• IUPAC Traditional name: 1-(difluoromethoxy)-2-ethynylbenzene
• Synonyms: 1-(difluoromethoxy)-2-ethynylbenzene

Database IDs

• MDL Number: MFCD17281928
• PubChem SID: 164297820
• PubChem CID: 63033669

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.893168
• LogD (pH = 7.4): 2.893168
• Log P: 2.893168
• Molar Refractivity: 37.7024 cm^3
• Polarizability: 14.912487 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.777

Product Information

• Purity: 95%