bis(2-chloroethyl)(2-methoxyethyl)amine

• ChemBase ID: 813533
• Molecular Formular: C7H15Cl2NO
• Molecular Mass: 200.1061
• Monoisotopic Mass: 199.05306947
• SMILES: N(CCOC)(CCCl)CCCl
• Canonical SMILES: COCCN(CCCl)CCCl
• InChI: InChI=1S/C7H15Cl2NO/c1-11-7-6-10(4-2-8)5-3-9/h2-7H2,1H3
• InChIKey: ILEQWUZHPNITDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-chloroethyl)(2-methoxyethyl)amine
• IUPAC Traditional name: bis(2-chloroethyl)(2-methoxyethyl)amine
• Synonyms: BIS-(2-CHLORO-ETHYL)-(2-METHOXY-ETHYL)-AMINE

Database IDs

• CAS Number: 26112-92-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9271322
• LogD (pH = 7.4): 1.4586637
• Log P: 1.4721737
• Molar Refractivity: 49.7182 cm^3
• Polarizability: 19.53856 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%