bis(2-chloroethyl)amine

• ChemBase ID: 103184
• Molecular Formular: C4H9Cl2N
• Molecular Mass: 142.02696
• Monoisotopic Mass: 141.01120465
• SMILES: ClCCNCCCl
• Canonical SMILES: ClCCNCCCl
• InChI: InChI=1S/C4H9Cl2N/c5-1-3-7-4-2-6/h7H,1-4H2
• InChIKey: TXFLGZOGNOOEFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-chloroethyl)amine
• IUPAC Traditional name: bis(2-chloroethyl)amine
• Synonyms: Bis(2-chloroethyl)amine hydrochloride; 2,2'-DICHLORODIETHYLAMINE HYDROCHLORIDE

Database IDs

• CAS Number: 821-48-7
• EC Number: 212-479-5
• PubChem SID: 162091273
• PubChem CID: 9533

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.464124
• LogD (pH = 7.4): 0.26379073
• Log P: 1.1361012
• Molar Refractivity: 33.379997 cm^3
• Polarizability: 13.3214035 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: IA1225000

DETAILS

MP Biomedicals - 02150865

Hydrochloride
Used to synthesize anti-cancer agents.