tris(2-chloroethyl)amine

• ChemBase ID: 127710
• Molecular Formular: C6H12Cl3N
• Molecular Mass: 204.52518
• Monoisotopic Mass: 203.00353243
• SMILES: ClCCN(CCCl)CCCl
• Canonical SMILES: ClCCN(CCCl)CCCl
• InChI: InChI=1S/C6H12Cl3N/c7-1-4-10(5-2-8)6-3-9/h1-6H2
• InChIKey: FDAYLTPAFBGXAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(2-chloroethyl)amine
• IUPAC Traditional name: HN3 (nitrogen mustard)
• Synonyms: HN3 (nitrogen mustard)

Database IDs

• CAS Number: 555-77-1
• PubChem SID: 162222028
• PubChem CID: 5561
• CHEMBL: 443613
• Chemspider ID: 5360
• MeSH Name: 2,2',2+-trichlorotriethylamine
• Wikipedia Title: HN3_(nitrogen_mustard)

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.09992
• LogD (pH = 7.4): 2.1824782
• Log P: 2.183639
• Molar Refractivity: 48.018 cm^3
• Polarizability: 18.865767 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colourless liquid
• Melting Point: -3.7 - -4°C
• Boiling Point: 143°C
• Density: 1.24 g mL^-1
• Partition Coefficient: 1.306
• Odor: Ichtyal, ammoniacal