2-(2,4-dichlorophenyl)-2-(dimethylamino)acetonitrile

• ChemBase ID: 118350
• Molecular Formular: C10H10Cl2N2
• Molecular Mass: 229.1058
• Monoisotopic Mass: 228.02210369
• SMILES: c1(c(cc(cc1)Cl)Cl)C(C#N)N(C)C
• Canonical SMILES: N#CC(c1ccc(cc1Cl)Cl)N(C)C
• InChI: InChI=1S/C10H10Cl2N2/c1-14(2)10(6-13)8-4-3-7(11)5-9(8)12/h3-5,10H,1-2H3
• InChIKey: FVIKLOJHWDSJPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenyl)-2-(dimethylamino)acetonitrile
• IUPAC Traditional name: 2-(2,4-dichlorophenyl)-2-(dimethylamino)acetonitrile
• Synonyms: (2,4-dichlorophenyl)(dimethylamino)acetonitrile

Database IDs

• MDL Number: MFCD10005322
• PubChem SID: 162098590
• PubChem CID: 24276736

CALCULATED PROPERTIES

• Acid pKa: 13.524189
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8628092
• LogD (pH = 7.4): 2.8705208
• Log P: 2.8706205
• Molar Refractivity: 59.0195 cm^3
• Polarizability: 22.814953 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.783

Product Information

• Purity: 95+%