ethyl chloroformate

• ChemBase ID: 107243
• Molecular Formular: C3H5ClO2
• Molecular Mass: 108.5236
• Monoisotopic Mass: 107.99780708
• SMILES: CCOC(=O)Cl
• Canonical SMILES: CCOC(=O)Cl
• InChI: InChI=1S/C3H5ClO2/c1-2-6-3(4)5/h2H2,1H3
• InChIKey: RIFGWPKJUGCATF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl chloroformate; chloro(ethoxy)methanone
• IUPAC Traditional name: ethyl chloroformate; chloro(ethoxy)methanone
• Synonyms: ETHYL CHLOROFORMATE; ethyl carbonochloridate; Cathyl chloride; Ethyl chlorocarbonate; Chloroformic acid ethyl ester; Ethyl chloroformate; 氯甲酸乙酯

Database IDs

• CAS Number: 541-41-3
• EC Number: 208-778-5
• MDL Number: MFCD00000644
• Beilstein Number: 385653
• Merck Index: 143784
• PubChem SID: 162093174; 24853854; 24851187
• PubChem CID: 10928
• Chemspider ID: 10465
• Wikipedia Title: Ethyl_chloroformate

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.286083
• LogD (pH = 7.4): 1.286083
• Log P: 1.286083
• Molar Refractivity: 22.8744 cm^3
• Polarizability: 9.041772 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Decomposes in water
• Apperance: Clear liquid
• Melting Point: -81 °C(lit.); -81°C
• Boiling Point: 92-93°C; 93 °C(lit.); 95°C
• Flash Point: 10 °C; 10°C(50°F); 50 °F; 61 °F
• Auto Ignition Point: 842 °F
• Density: 1.135 g/mL at 25 °C(lit.); 1.136; 1.139 g/mL at 20 °C; 1.1403 g/cm^3
• Refractive Index: 1.3950; n20/D 1.395(lit.); n20/D 1.396
• Vapor Pressure: 3.42 psi ( 20 °C)
• Vapor Density: 3.74 (vs air)

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: LQ6125000
• European Hazard Symbols: Flammable (F); Highly toxic (T+)
• UN Number: 1182; UN1182
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 1; I
• Risk Statements: 11-22-26-34; R:11-22-26-34
• Safety Statements: 1/2-9-16-26-28-33-36/37/39-45; 9-16-26-28-33-36/37/39-45; S:9-16-26-28-33-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• Main Hazard: Corrosive; Flammable
• GHS Hazard statements: H225-H302-H314-H330; H225-H330-H302-H314
• GHS Precautionary statements: P210-P260-P280-P284-P305 + P351 + P338-P310; P210-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P405-P501A
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1182 6.1/PG 1
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 97%
• Grade: purum
• Linear Formula: ClCOOC2H5

DETAILS

Sigma Aldrich - 185892

Packaging
100, 500 g in Sure/Seal™
5 g in glass bottle
Derivatization reagent employed in an enantiomeric analysis of amino acids by two-dimensional gas chromatography.1 Also used with ammonia and cyanuric chloride to convert carboxylic acids to nitriles.2