2-(2-chlorophenyl)-2-(dimethylamino)acetonitrile

• ChemBase ID: 118354
• Molecular Formular: C10H11ClN2
• Molecular Mass: 194.66074
• Monoisotopic Mass: 194.06107604
• SMILES: c1(C(C#N)N(C)C)c(Cl)cccc1
• Canonical SMILES: N#CC(c1ccccc1Cl)N(C)C
• InChI: InChI=1S/C10H11ClN2/c1-13(2)10(7-12)8-5-3-4-6-9(8)11/h3-6,10H,1-2H3
• InChIKey: DAOSLFYYPSHQRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-2-(dimethylamino)acetonitrile
• IUPAC Traditional name: 2-(2-chlorophenyl)-2-(dimethylamino)acetonitrile
• Synonyms: (2-chlorophenyl)(dimethylamino)acetonitrile

Database IDs

• MDL Number: MFCD00835199
• PubChem SID: 162098481
• PubChem CID: 4203534

CALCULATED PROPERTIES

• Acid pKa: 13.815393
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2549267
• LogD (pH = 7.4): 2.266427
• Log P: 2.2665758
• Molar Refractivity: 54.2147 cm^3
• Polarizability: 20.922499 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.154

Product Information

• Purity: 95+%