4-chloro-2-(methylamino)benzonitrile

• ChemBase ID: 235972
• Molecular Formular: C8H7ClN2
• Molecular Mass: 166.60758
• Monoisotopic Mass: 166.02977591
• SMILES: N#Cc1c(cc(cc1)Cl)NC
• Canonical SMILES: CNc1cc(Cl)ccc1C#N
• InChI: InChI=1S/C8H7ClN2/c1-11-8-4-7(9)3-2-6(8)5-10/h2-4,11H,1H3
• InChIKey: NDVNVOFPMUCYRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(methylamino)benzonitrile
• IUPAC Traditional name: 4-chloro-2-(methylamino)benzonitrile
• Synonyms: 4-chloro-2-(methylamino)benzonitrile

Database IDs

• MDL Number: MFCD17292320
• PubChem SID: 164291882
• PubChem CID: 63083455

CALCULATED PROPERTIES

• Acid pKa: 19.563002
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9058053
• LogD (pH = 7.4): 1.9061602
• Log P: 1.9061648
• Molar Refractivity: 46.7782 cm^3
• Polarizability: 17.010838 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.595

Product Information

• Purity: 95%