2-methyl-2-phenylpropanenitrile

• ChemBase ID: 57448
• Molecular Formular: C10H11N
• Molecular Mass: 145.20104
• Monoisotopic Mass: 145.08914936
• SMILES: c1cccc(c1)C(C#N)(C)C
• Canonical SMILES: N#CC(c1ccccc1)(C)C
• InChI: InChI=1S/C10H11N/c1-10(2,8-11)9-6-4-3-5-7-9/h3-7H,1-2H3
• InChIKey: PGQTYXFMSZUGOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-phenylpropanenitrile
• IUPAC Traditional name: 2-methyl-2-phenylpropanenitrile
• Synonyms: 2-Methyl-2-phenylpropanenitrile

Database IDs

• CAS Number: 1195-98-8
• MDL Number: MFCD00099614
• PubChem SID: 162062211
• PubChem CID: 2797591

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7679436
• LogD (pH = 7.4): 2.7679436
• Log P: 2.7679436
• Molar Refractivity: 45.4204 cm^3
• Polarizability: 17.560484 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 60°C/1mm
• Hydrophobicity(logP): 2.272

Safety Information

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

Product Information

• Purity: 95%