1-(difluoromethyl)-3-ethynylbenzene

• ChemBase ID: 98481
• Molecular Formular: C9H6F2
• Molecular Mass: 152.1407464
• Monoisotopic Mass: 152.04375663
• SMILES: FC(c1cc(ccc1)C#C)F
• Canonical SMILES: C#Cc1cccc(c1)C(F)F
• InChI: InChI=1S/C9H6F2/c1-2-7-4-3-5-8(6-7)9(10)11/h1,3-6,9H
• InChIKey: XQCMUGIHRJRSKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(difluoromethyl)-3-ethynylbenzene
• IUPAC Traditional name: 1-(difluoromethyl)-3-ethynylbenzene
• Synonyms: 1-(Difluoromethyl)-3-ethynylbenzene; 3-(Difluoromethyl)phenylacetylene

Database IDs

• MDL Number: MFCD11858608
• PubChem SID: 162084902
• PubChem CID: 45933675

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.513169
• LogD (pH = 7.4): 2.513169
• Log P: 2.513169
• Molar Refractivity: 36.3143 cm^3
• Polarizability: 14.158645 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant