(2-chloro-2-oxoethyl)dimethylazanium chloride

• ChemBase ID: 302542
• Molecular Formular: C4H9Cl2NO
• Molecular Mass: 158.02636
• Monoisotopic Mass: 157.00611927
• SMILES: C[NH+](C)CC(=O)Cl.[Cl-]
• Canonical SMILES: ClC(=O)C[NH+](C)C.[Cl-]
• InChI: InChI=1S/C4H8ClNO.ClH/c1-6(2)3-4(5)7;/h3H2,1-2H3;1H
• InChIKey: MVAXDKDOPWPFML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-2-oxoethyl)dimethylazanium chloride
• IUPAC Traditional name: (2-chloro-2-oxoethyl)dimethylazanium chloride
• Synonyms: N,N-Dimethylglycinyl chloride hydrochloride; Dimethylaminoacetyl chloride hydrochloride; 二甲基氨基盐酸盐. tech. 85%

Database IDs

• CAS Number: 60853-81-8
• EC Number: 000-000-0
• MDL Number: MFCD02094025
• Beilstein Number: 3980151

CALCULATED PROPERTIES

• Acid pKa: 19.38077
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.024224201
• LogD (pH = 7.4): 0.19873491
• Log P: 0.20148242
• Molar Refractivity: 40.9481 cm^3
• Polarizability: 11.562135 Å^3
• Polar Surface Area: 21.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: tech. 85%