4-nitro-5-(trifluoromethyl)-2-[2-(trimethylsilyl)ethynyl]aniline

• ChemBase ID: 45079
• Molecular Formular: C12H13F3N2O2Si
• Molecular Mass: 302.3245296
• Monoisotopic Mass: 302.06983886
• SMILES: c1(c([N+](=O)[O-])cc(C#C[Si](C)(C)C)c(c1)N)C(F)(F)F
• Canonical SMILES: Nc1cc(c(cc1C#C[Si](C)(C)C)[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C12H13F3N2O2Si/c1-20(2,3)5-4-8-6-11(17(18)19)9(7-10(8)16)12(13,14)15/h6-7H,16H2,1-3H3
• InChIKey: NLWOLGFFXMWNAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-5-(trifluoromethyl)-2-[2-(trimethylsilyl)ethynyl]aniline
• IUPAC Traditional name: 4-nitro-5-(trifluoromethyl)-2-[2-(trimethylsilyl)ethynyl]aniline
• Synonyms: 4-nitro-5-(trifluoromethyl)-2-[2-(trimethylsilyl)ethynyl]phenylamine; 4-Nitro-5-(trifluoromethyl)-2-[2-(trimethylsilyl)-ethynyl]phenylamine; 4-Nitro-5-(trifluoromethyl)-2-[2-(trimethylsilyl)ethynyl]aniline; 5-Amino-2-nitro-4-[2-(trimethylsilyl)ethynyl]benzotrifluoride

Database IDs

• MDL Number: MFCD12827775
• PubChem SID: 162049842
• PubChem CID: 45588297

CALCULATED PROPERTIES

• Acid pKa: 18.065044
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.098999
• LogD (pH = 7.4): 4.099
• Log P: 4.099
• Molar Refractivity: 64.2934 cm^3
• Polarizability: 25.618439 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157 °C; 155-157°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%