2-amino-3-ethynyl-5-(trifluoromethyl)benzonitrile

• ChemBase ID: 51133
• Molecular Formular: C10H5F3N2
• Molecular Mass: 210.1553096
• Monoisotopic Mass: 210.04048283
• SMILES: C(c1cc(c(c(C#C)c1)N)C#N)(F)(F)F
• Canonical SMILES: C#Cc1cc(cc(c1N)C#N)C(F)(F)F
• InChI: InChI=1S/C10H5F3N2/c1-2-6-3-8(10(11,12)13)4-7(5-14)9(6)15/h1,3-4H,15H2
• InChIKey: OWGLZSBACPBEQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-ethynyl-5-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 2-amino-3-ethynyl-5-(trifluoromethyl)benzonitrile
• Synonyms: 2-amino-3-ethynyl-5-(trifluoromethyl)benzenecarbonitrile; 2-Amino-3-ethynyl-5-(trifluoromethyl)-benzenecarbonitrile

Database IDs

• MDL Number: MFCD16140260
• PubChem SID: 162055896
• PubChem CID: 50853214

CALCULATED PROPERTIES

• Acid pKa: 18.184666
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0290759
• LogD (pH = 7.4): 2.0290995
• Log P: 2.0291
• Molar Refractivity: 47.626 cm^3
• Polarizability: 17.058558 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93 °C; 91-93°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%