2-chloro-4-(ethylamino)benzonitrile

• ChemBase ID: 242940
• Molecular Formular: C9H9ClN2
• Molecular Mass: 180.63416
• Monoisotopic Mass: 180.04542598
• SMILES: N#Cc1c(cc(NCC)cc1)Cl
• Canonical SMILES: CCNc1ccc(c(c1)Cl)C#N
• InChI: InChI=1S/C9H9ClN2/c1-2-12-8-4-3-7(6-11)9(10)5-8/h3-5,12H,2H2,1H3
• InChIKey: IYQMYDLOWGUZCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11644849
• PubChem SID: 164298850
• PubChem CID: 43347965

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2626948
• LogD (pH = 7.4): 2.2629693
• Log P: 2.2629728
• Molar Refractivity: 51.5268 cm^3
• Polarizability: 18.864937 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 2.994

Product Information

• Purity: 95%