1-(difluoromethoxy)-3-ethynylbenzene

• ChemBase ID: 98672
• Molecular Formular: C9H6F2O
• Molecular Mass: 168.1401464
• Monoisotopic Mass: 168.03867125
• SMILES: O(c1cccc(c1)C#C)C(F)F
• Canonical SMILES: C#Cc1cccc(c1)OC(F)F
• InChI: InChI=1S/C9H6F2O/c1-2-7-4-3-5-8(6-7)12-9(10)11/h1,3-6,9H
• InChIKey: UGUOBKVALAVDFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(difluoromethoxy)-3-ethynylbenzene
• IUPAC Traditional name: 1-(difluoromethoxy)-3-ethynylbenzene
• Synonyms: alpha,alpha-Difluoro-3-ethynylanisole; 1-(Difluoromethoxy)-3-ethynylbenzene; Difluoromethyl 3-ethynylphenyl ether; 3-(Difluoromethoxy)phenylacetylene 98%

Database IDs

• CAS Number: 519059-03-1
• MDL Number: MFCD03094334
• PubChem SID: 162085058
• PubChem CID: 2778495

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: 14.910764 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold