2-chloro-N,N-dimethyl-3-oxobutanamide

• ChemBase ID: 148942
• Molecular Formular: C6H10ClNO2
• Molecular Mass: 163.6021
• Monoisotopic Mass: 163.04000625
• SMILES: CC(=O)C(C(=O)N(C)C)Cl
• Canonical SMILES: CC(=O)C(C(=O)N(C)C)Cl
• InChI: InChI=1S/C6H10ClNO2/c1-4(9)5(7)6(10)8(2)3/h5H,1-3H3
• InChIKey: QJACRCAPQIYMIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N,N-dimethyl-3-oxobutanamide
• IUPAC Traditional name: 2-chloro-N,N-dimethyl-3-oxobutanamide
• Synonyms: DMCAA; 2-Chloro-N,N-dimethylacetoacetamide; N,N-Dimethyl-2-chloroacetoacetamide; 2-氯-N,N-二甲基乙酰乙酰胺; N,N-二甲基-2-氯乙酰乙酰胺

Database IDs

• CAS Number: 5810-11-7
• MDL Number: MFCD00042937
• Beilstein Number: 1761325
• PubChem SID: 24859782; 24864775; 162243112; 24846831
• PubChem CID: 93011

CALCULATED PROPERTIES

• Acid pKa: 9.593094
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.27831614
• LogD (pH = 7.4): 0.27557835
• Log P: 0.27835116
• Molar Refractivity: 38.5437 cm^3
• Polarizability: 14.999623 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 °C(lit.)
• Boiling Point: 95 °C/0.7 mmHg(lit.)
• Flash Point: 158 °F; 70 °C
• Density: 1.203 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.484; n20/D 1.484(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-38-40-41-43
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H318-H351
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges; Eyeshields, Gloves; Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: ≥95% (AT); ≥95% (GC); 96%
• Grade: produced by Wacker; technical
• Linear Formula: CH3COCHClCON(CH3)2

DETAILS

Sigma Aldrich - 329290

Packaging
50 mL in glass bottle

Sigma Aldrich - 10882

Other Notes
prices for bulk quantities on request