ethyl N,N-dichlorocarbamate

• ChemBase ID: 148443
• Molecular Formular: C3H5Cl2NO2
• Molecular Mass: 157.9833
• Monoisotopic Mass: 156.96973377
• SMILES: CCOC(=O)N(Cl)Cl
• Canonical SMILES: CCOC(=O)N(Cl)Cl
• InChI: InChI=1S/C3H5Cl2NO2/c1-2-8-3(7)6(4)5/h2H2,1H3
• InChIKey: PCGGNOFZZFFFLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N,N-dichlorocarbamate
• IUPAC Traditional name: ethyl dichlorocarbamate
• Synonyms: DCU; N,N-Dichlorourethane; Ethyl dichlorocarbamate; N,N-二氯氨基甲酸乙酯

Database IDs

• CAS Number: 13698-16-3
• MDL Number: MFCD00000523
• PubChem SID: 24848381; 162242618
• PubChem CID: 26195

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4702399
• LogD (pH = 7.4): 1.4702399
• Log P: 1.4702399
• Molar Refractivity: 31.5107 cm^3
• Polarizability: 12.171745 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 55-56 °C/15 mmHg(lit.)
• Flash Point: 206.6 °F; 97 °C
• Density: 1.349 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.46(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 90%; 95+%
• Grade: technical grade
• Linear Formula: Cl2NCO2C2H5

DETAILS

Sigma Aldrich - 142093

包装
25 g in glass bottle