2-chloro-N,N-diethylacetamide

• ChemBase ID: 147133
• Molecular Formular: C6H12ClNO
• Molecular Mass: 149.61858
• Monoisotopic Mass: 149.06074169
• SMILES: CCN(CC)C(=O)CCl
• Canonical SMILES: CCN(C(=O)CCl)CC
• InChI: InChI=1S/C6H12ClNO/c1-3-8(4-2)6(9)5-7/h3-5H2,1-2H3
• InChIKey: CQQUWTMMFMJEFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N,N-diethylacetamide
• IUPAC Traditional name: CDEA
• Synonyms: 2-Chloro-N,N-diethylacetamide; N,N-Diethyl-2-chloroacetamide; 2-氯-N,N-二乙基乙酰胺

Database IDs

• CAS Number: 2315-36-8
• EC Number: 219-019-2
• MDL Number: MFCD00000928
• Beilstein Number: 605866
• PubChem SID: 162241324; 24855091
• PubChem CID: 16844

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.6680235
• LogD (pH = 7.4): 0.6680235
• Log P: 0.6680235
• Molar Refractivity: 38.5097 cm^3
• Polarizability: 14.8507805 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 123-124°C/15mm; 148-150 °C/55 mmHg(lit.)
• Flash Point: 113 °C; 113°C(235°F); 235.4 °F
• Density: 1.087; 1.089 g/mL at 25 °C(lit.)
• Refractive Index: 1.4700; n20/D 1.47(lit.)

Safety Information

• RTECS: AB5425000
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: 2810; UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37/38; 21/22-23-36/37/38
• Safety Statements: 26-28-36/37/39-45; 4-9-20-23-26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H311-H315-H319-H330-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P260-P280-P284-P305 + P351 + P338-P310; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: 97%
• Linear Formula: ClCH2CON(C2H5)2

DETAILS

Sigma Aldrich - 250996

Packaging
5, 25 g in glass bottle