4-Ethynyl-α,α,α-trifluorotoluene

• Catalog Number: ACM705317
• Product Name: 4-Ethynyl-α,α,α-trifluorotoluene
• CAS: 705-31-7
• Category: Alkynyl
• IUPAC Name: 1-ethynyl-4-(trifluoromethyl)benzene
• Molecular Weight: 170.13g/mol
• Molecular Formula: C9H5F3
• Canonical SMILES: C#CC1=CC=C(C=C1)C(F)(F)F
• InChI: InChI=1S/C9H5F3/c1-2-7-3-5-8(6-4-7)9(10,11)12/h1,3-6H
• InChI Key: XTKBMZQCDBHHKY-UHFFFAOYSA-N
• Complexity: 188
• Covalently-Bonded Unit Count: 1
• Exact Mass: 170.034335g/mol
• Formal Charge: 0
• Hazard Statements: H226-H315-H319-H335
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Heavy Atom Count: 12
• Monoisotopic Mass: 170.034335g/mol
• RIDADR: UN 2811 6.1 / PGIII
• Rotatable Bond Count: 1
• Symbol: GHS02
• XLogP3: 3.2