5-ethynyl-1,2,3-trifluorobenzene

• ChemBase ID: 100882
• Molecular Formular: C8H3F3
• Molecular Mass: 156.1046296
• Monoisotopic Mass: 156.01868476
• SMILES: Fc1c(c(cc(c1)C#C)F)F
• Canonical SMILES: C#Cc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C8H3F3/c1-2-5-3-6(9)8(11)7(10)4-5/h1,3-4H
• InChIKey: BZXWRVPVZZZAKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethynyl-1,2,3-trifluorobenzene
• IUPAC Traditional name: 5-ethynyl-1,2,3-trifluorobenzene
• Synonyms: 5-Ethynyl-1,2,3-trifluorobenzene; 3,4,5-Trifluorophenylacetylene

Database IDs

• CAS Number: 158816-55-8
• MDL Number: MFCD08458177
• PubChem SID: 162086660
• PubChem CID: 22709071

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.552187
• LogD (pH = 7.4): 2.552187
• Log P: 2.552187
• Molar Refractivity: 31.8795 cm^3
• Polarizability: 12.127053 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 53-54°C/1mm

Safety Information

• Storage Warning: Irritant