2-ethynyl-1,3-difluorobenzene

• ChemBase ID: 285029
• Molecular Formular: C8H4F2
• Molecular Mass: 138.1141664
• Monoisotopic Mass: 138.02810657
• SMILES: c1(C#C)c(F)cccc1F
• Canonical SMILES: C#Cc1c(F)cccc1F
• InChI: InChI=1S/C8H4F2/c1-2-6-7(9)4-3-5-8(6)10/h1,3-5H
• InChIKey: BIFLARAADMSAQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethynyl-1,3-difluorobenzene
• IUPAC Traditional name: 2-ethynyl-1,3-difluorobenzene
• Synonyms: 2-ethynyl-1,3-difluorobenzene

Database IDs

• MDL Number: MFCD08703481
• PubChem SID: 180670560
• PubChem CID: 45079278

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4094849
• LogD (pH = 7.4): 2.4094849
• Log P: 2.4094849
• Molar Refractivity: 31.6631 cm^3
• Polarizability: 12.291362 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34 - 36°C
• Hydrophobicity(logP): 2.698

Product Information

• Purity: 95%