N,N-diethylcarbamoyl chloride

• ChemBase ID: 148181
• Molecular Formular: C5H10ClNO
• Molecular Mass: 135.592
• Monoisotopic Mass: 135.04509163
• SMILES: CCN(CC)C(=O)Cl
• Canonical SMILES: CCN(C(=O)Cl)CC
• InChI: InChI=1S/C5H10ClNO/c1-3-7(4-2)5(6)8/h3-4H2,1-2H3
• InChIKey: OFCCYDUUBNUJIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethylcarbamoyl chloride
• IUPAC Traditional name: carbamic chloride, diethyl-
• Synonyms: Chloroformic acid diethylamide; Diethylcarbamoyl chloride; N,N-Diethylcarbamoyl chloride; N,N-Diethylchloroformamide; Diethylcarbamyl chloride; N,N-二乙基氯甲酰胺; 二乙氨基甲酰氯

Database IDs

• CAS Number: 88-10-8
• EC Number: 201-798-5
• MDL Number: MFCD00000636
• Beilstein Number: 506687
• PubChem SID: 24859266; 24894257; 162242358
• PubChem CID: 6916

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1374065
• LogD (pH = 7.4): 1.1374065
• Log P: 1.1374065
• Molar Refractivity: 34.4695 cm^3
• Polarizability: 13.060687 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -32 °C(lit.); -32°C
• Boiling Point: 117-123 °C/133 mmHg(lit.); 186°C
• Flash Point: 168.8 °F; 76 °C; 76°C(168°F)
• Density: 1.07 g/mL at 25 °C(lit.); 1.070
• Refractive Index: 1.4510; n20/D 1.451; n20/D 1.451(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: FD4025000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 3265; UN3094
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 3; II
• Risk Statements: 20/22-36/37/38-40
• Safety Statements: 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H332-H335-H351; H351-H302-H332-H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P281-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 3

Product Information

• Purity: ≥98.0% (AT); 97%; 98%
• Grade: purum
• Linear Formula: (C2H5)2NCOCl

DETAILS

Sigma Aldrich - D91403

Packaging
5, 100, 500 g in glass bottle