3-chloro-2-ethynyl-5-(trifluoromethyl)pyridine

• ChemBase ID: 42975
• Molecular Formular: C8H3ClF3N
• Molecular Mass: 205.5643296
• Monoisotopic Mass: 204.99061144
• SMILES: C(c1cc(c(nc1)C#C)Cl)(F)(F)F
• Canonical SMILES: C#Cc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C8H3ClF3N/c1-2-7-6(9)3-5(4-13-7)8(10,11)12/h1,3-4H
• InChIKey: MGBAONQLGHVNRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-ethynyl-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3-chloro-2-ethynyl-5-(trifluoromethyl)pyridine
• Synonyms: 3-Chloro-2-ethynyl-5-(trifluoromethyl)pyridine; [3-Chloro-5-(trifluoromethyl)pyridin-2-yl]acetylene

Database IDs

• MDL Number: MFCD11840989
• PubChem SID: 162047738
• PubChem CID: 40148048

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7741387
• LogD (pH = 7.4): 2.774152
• Log P: 2.7741523
• Molar Refractivity: 39.4799 cm^3
• Polarizability: 15.251905 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 24 °C @ 0.1 mm Hg; 24°C/0.1mm

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%