3-[3-(2-cyano-2,2-dimethylethyl)phenyl]-2,2-dimethylpropanenitrile

• ChemBase ID: 141298
• Molecular Formular: C16H20N2
• Molecular Mass: 240.3434
• Monoisotopic Mass: 240.16264865
• SMILES: CC(C)(Cc1cccc(c1)CC(C)(C)C#N)C#N
• Canonical SMILES: N#CC(Cc1cccc(c1)CC(C#N)(C)C)(C)C
• InChI: InChI=1S/C16H20N2/c1-15(2,11-17)9-13-6-5-7-14(8-13)10-16(3,4)12-18/h5-8H,9-10H2,1-4H3
• InChIKey: UVMUSKQGUXKWCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-cyano-2,2-dimethylethyl)phenyl]-2,2-dimethylpropanenitrile
• IUPAC Traditional name: 3-[3-(2-cyano-2,2-dimethylethyl)phenyl]-2,2-dimethylpropanenitrile
• Synonyms: α,α,α′α′-Tetramethyl-1,3-benzenedipropionitrile; α,α,α′α′-四甲基-1,3-苯二丙腈

Database IDs

• MDL Number: MFCD08276873
• PubChem SID: 24884778; 162235532
• PubChem CID: 13587560

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4517784
• LogD (pH = 7.4): 4.4517784
• Log P: 4.4517784
• Molar Refractivity: 73.9848 cm^3
• Polarizability: 28.444542 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-70 °C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H20N2

DETAILS

Sigma Aldrich - 666114

Packaging
1, 5 g in glass bottle