2-(2H5)phenylpropanenitrile

• ChemBase ID: 176636
• Molecular Formular: C9H9N
• Molecular Mass: 131.17446
• Monoisotopic Mass: 131.07349929
• SMILES: C(C)(c1ccccc1)C#N
• Canonical SMILES: CC(c1ccccc1)C#N
• InChI: InChI=1S/C9H9N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,1H3
• InChIKey: NVAOLENBKNECGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₅)phenylpropanenitrile
• IUPAC Traditional name: 2-(^2H₅)phenylpropanenitrile
• Synonyms: α-Methyl-benzeneacetonitrile-d5; Hydratroponitrile-d5; (+/-)-α-Methylbenzeneacetonitrile-d5; NSC 11264-d5; NSC 37485-d5; dl-2-Phenylpropionitrile-d5; dl-α-Phenylethyl Isocyanide-d5; α-Cyanoethylbenzene-d5; α-Methylbenzeneacetonitrile-d5; α-Methylbenzyl Cyanide-d5; α-Methylphenylacetonitrile-d5; α-Phenylethyl Cyanide-d5; 2-Phenylpropionitrile-d5

Database IDs

• PubChem SID: 164232546
• PubChem CID: 71751637

CALCULATED PROPERTIES

• Acid pKa: 14.723603
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2119293
• LogD (pH = 7.4): 2.2119293
• Log P: 2.2119293
• Molar Refractivity: 40.9194 cm^3
• Polarizability: 15.737448 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Yellow Oil