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

• ChemBase ID: 61841
• Molecular Formular: C10H5F3N2
• Molecular Mass: 210.1553096
• Monoisotopic Mass: 210.04048283
• SMILES: C(c1c(C#N)cc(C#C)c(c1)N)(F)(F)F
• Canonical SMILES: N#Cc1cc(C#C)c(cc1C(F)(F)F)N
• InChI: InChI=1S/C10H5F3N2/c1-2-6-3-7(5-14)8(4-9(6)15)10(11,12)13/h1,3-4H,15H2
• InChIKey: NJYGHOFVSRBGLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-ethynyl-2-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 4-amino-5-ethynyl-2-(trifluoromethyl)benzonitrile
• Synonyms: 4-amino-5-ethynyl-2-(trifluoromethyl)benzenecarbonitrile; 4-Amino-5-ethynyl-2-(trifluoromethyl)-benzenecarbonitrile

Database IDs

• MDL Number: MFCD20921572
• PubChem SID: 162027580
• PubChem CID: 66545172

CALCULATED PROPERTIES

• Acid pKa: 19.273489
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0290978
• LogD (pH = 7.4): 2.0290997
• Log P: 2.0291
• Molar Refractivity: 47.626 cm^3
• Polarizability: 17.057611 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 123 °C; 122-123°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%