ethyl 2-(2-chloroacetamido)acetate

• ChemBase ID: 85187
• Molecular Formular: C6H10ClNO3
• Molecular Mass: 179.6015
• Monoisotopic Mass: 179.03492087
• SMILES: N(C(=O)CCl)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CNC(=O)CCl
• InChI: InChI=1S/C6H10ClNO3/c1-2-11-6(10)4-8-5(9)3-7/h2-4H2,1H3,(H,8,9)
• InChIKey: GSHWWBSVIZYONT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloroacetamido)acetate
• IUPAC Traditional name: ethyl 2-(2-chloroacetamido)acetate
• Synonyms: ethyl N-(chloroacetyl)glycinate; N-(Chloroacetyl)glycine ethyl ester; Ethyl [(chloroacetyl)amino]acetate; N-(Chloroacetyl)glycine ethyl ester; N-(乙酰基氯)甘氨酸乙酯

Database IDs

• CAS Number: 41602-50-0
• MDL Number: MFCD00216646
• PubChem SID: 24867520; 162072303
• PubChem CID: 179518

CALCULATED PROPERTIES

• Acid pKa: 9.929469
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.28859743
• LogD (pH = 7.4): -0.28971818
• Log P: -0.28858313
• Molar Refractivity: 39.7181 cm^3
• Polarizability: 15.762293 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-65 °C(lit.); 62-65°C
• Partition Coefficient: 0.081

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%
• Linear Formula: ClCH2CONHCH2CO2C2H5

DETAILS

Sigma Aldrich - 439592

Packaging
25 g in glass bottle