4-[bis(2-chloroethyl)amino]benzonitrile

• ChemBase ID: 251243
• Molecular Formular: C11H12Cl2N2
• Molecular Mass: 243.13238
• Monoisotopic Mass: 242.03775375
• SMILES: N#Cc1ccc(N(CCCl)CCCl)cc1
• Canonical SMILES: ClCCN(c1ccc(cc1)C#N)CCCl
• InChI: InChI=1S/C11H12Cl2N2/c12-5-7-15(8-6-13)11-3-1-10(9-14)2-4-11/h1-4H,5-8H2
• InChIKey: VDPIEHNUNDVINZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[bis(2-chloroethyl)amino]benzonitrile
• IUPAC Traditional name: 4-[bis(2-chloroethyl)amino]benzonitrile
• Synonyms: 4-[bis(2-chloroethyl)amino]benzonitrile

Database IDs

• MDL Number: MFCD00181241
• PubChem SID: 164307153
• PubChem CID: 153358

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2663653
• LogD (pH = 7.4): 3.2663655
• Log P: 3.2663655
• Molar Refractivity: 64.8948 cm^3
• Polarizability: 24.320515 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 72°C
• Hydrophobicity(logP): 3.32

Product Information

• Purity: 95%