(2-chloroethyl)diethylamine

• ChemBase ID: 104911
• Molecular Formular: C6H14ClN
• Molecular Mass: 135.63506
• Monoisotopic Mass: 135.08147713
• SMILES: CCN(CC)CCCl
• Canonical SMILES: ClCCN(CC)CC
• InChI: InChI=1S/C6H14ClN/c1-3-8(4-2)6-5-7/h3-6H2,1-2H3
• InChIKey: YMDNODNLFSHHCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloroethyl)diethylamine
• IUPAC Traditional name: N,N-diethyl-2-chloroethylamine
• Synonyms: 2-Chloro-N,N-diethylethylamine; 2-Chlorotriethylamine; 2-(DIETHYLAMINO) ETHYLCHLORIDE HYDROCHLORIDE

Database IDs

• CAS Number: 869-24-9
• EC Number: 212-786-4
• PubChem SID: 162092198
• PubChem CID: 13364

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.280223
• LogD (pH = 7.4): 0.47621664
• Log P: 1.5682752
• Molar Refractivity: 38.8286 cm^3
• Polarizability: 15.121751 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208-210°C

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate
• RTECS: YE1050000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• Hazard Class: 6.1
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: R:25-27
• Safety Statements: S:28-29-36/37/39-45
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02157679

Hydrochloride
Purity: 99%
Off-white to light yellow crystals.