2-chloro-N-methoxy-N-methylacetamide

• ChemBase ID: 65910
• Molecular Formular: C4H8ClNO2
• Molecular Mass: 137.56482
• Monoisotopic Mass: 137.02435618
• SMILES: C(C(=O)N(C)OC)Cl
• Canonical SMILES: CN(C(=O)CCl)OC
• InChI: InChI=1S/C4H8ClNO2/c1-6(8-2)4(7)3-5/h3H2,1-2H3
• InChIKey: SCOJKGRNQDKFRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-methoxy-N-methylacetamide
• IUPAC Traditional name: 2-chloro-N-methoxy-N-methylacetamide
• Synonyms: 2-Chloro-N-methoxy-N-methylacetamide; N-(Chloroacetyl)-N-methoxymethylamine; 2-Chloro-N-methoxy-N-methylacetamide; 2-氯-N-甲氧基-N-甲基乙酰胺

Database IDs

• CAS Number: 67442-07-3
• MDL Number: MFCD00134232
• Beilstein Number: 1924015
• PubChem SID: 162031649; 24862311
• PubChem CID: 2734716

CALCULATED PROPERTIES

• Acid pKa: 18.204794
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.10551054
• LogD (pH = 7.4): 0.10551054
• Log P: 0.10551054
• Molar Refractivity: 30.3627 cm^3
• Polarizability: 11.972607 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-42°C; 39-41 °C(lit.); 39-41°C; 39-41°C; 40 - 41°C
• Boiling Point: 94-95/9mm; 94-95°C/9mm
• Flash Point: 104 °C; 104°C; 104°C(219°F); 219.2 °F
• Hydrophobicity(logP): -0.029

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22; 22-36/37/38
• Safety Statements: 23-26-27-28-37/39; 26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H312-H332
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: ClCH2CON(OCH3)CH3

DETAILS

Sigma Aldrich - 362425

Packaging
5, 25 g in glass bottle