2-chloro(2H4)ethan-1-amine hydrochloride

• ChemBase ID: 164273
• Molecular Formular: C2H7Cl2N
• Molecular Mass: 115.98968
• Monoisotopic Mass: 114.99555459
• SMILES: NCCCl.Cl
• Canonical SMILES: NCCCl.Cl
• InChI: InChI=1S/C2H6ClN.ClH/c3-1-2-4;/h1-2,4H2;1H
• InChIKey: ONRREFWJTRBDRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro(^2H₄)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-chloro(^2H₄)ethanamine hydrochloride
• Synonyms: 2-(2-Hydroxyethoxy)ethyl chloride; 2-(2'-Chloroethoxy)ethanol; 2-(Chloroethoxy)ethanol; 2-Chloroethyl 2-hydroxyethyl Ether; 2-[(2-Chloroethyl)oxy]ethanol; 5-Chloro-3-oxa-1-pentanol; Diethylene Glycol Monochlorohydrin; Diglycol Chlorohydrin; Ethylene Glycol Mono(2-chloroethyl) Ether; NSC 2648; 2-(2-Chloroethoxy)ethanol

Database IDs

• CAS Number: 628-89-7
• PubChem SID: 162258408
• PubChem CID: 71314732

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.8812065
• LogD (pH = 7.4): -1.6124485
• Log P: 0.03903098
• Molar Refractivity: 19.2621 cm^3
• Polarizability: 7.774885 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C365740

2-(2-Chloroethoxy)ethanol is a degradation product of Bis(2-Chloroethyl) Ether. 2-(2-Chloroethoxy)ethanol is a potential genotoxic impurity (PGI) in active pharmaceutical ingredients (APIs).

REFERENCES

• McClay, K. et al.: Appl. Environ. Microbiol., 73, 6870 (2007)
• David, F