chloro(methoxy)methanone

• ChemBase ID: 89581
• Molecular Formular: C2H3ClO2
• Molecular Mass: 94.49702
• Monoisotopic Mass: 93.98215702
• SMILES: O(C(=O)Cl)C
• Canonical SMILES: COC(=O)Cl
• InChI: InChI=1S/C2H3ClO2/c1-5-2(3)4/h1H3
• InChIKey: XMJHPCRAQCTCFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: chloro(methoxy)methanone; methyl chloroformate
• IUPAC Traditional name: chloro(methoxy)methanone; methyl chloroformate
• Synonyms: Chloroformic acid methyl ester; Methyl chloroformate; methyl carbonochloridate; Methyl carbonochloridoate; Methyl chloroformate; 氯甲酸甲酯

Database IDs

• CAS Number: 79-22-1
• EC Number: 201-187-3
• MDL Number: MFCD00000639
• Beilstein Number: 605437
• PubChem SID: 24853879; 24896852; 162076456
• PubChem CID: 6586
• Chemspider ID: 6337
• Wikipedia Title: Methyl_chloroformate

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9292751
• LogD (pH = 7.4): 0.9292751
• Log P: 0.9292751
• Molar Refractivity: 18.1258 cm^3
• Polarizability: 7.2524567 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -61°C
• Boiling Point: 70-72 °C; 70-72 °C(lit.); 70-72°C
• Flash Point: 10 °C; 5°C; 50 °F
• Auto Ignition Point: 905 °F
• Density: 1.223 g/mL; 1.223 g/mL at 25 °C(lit.)
• Refractive Index: 1.3878; n20/D 1.387; n20/D 1.387(lit.)
• Vapor Pressure: 4.8 psi ( 20 °C)
• Vapor Density: 3.26 (vs air)

Safety Information

• Storage Warning: Highly Flammable/Very Toxic/Corrosive/Moisture Sensitive/Lachrymatory/Keep Cold
• European Hazard Symbols: Corrosive (C); Flammable (F); Nature polluting (N); Highly toxic (T+); Harmful (Xn)
• UN Number: 1238
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 11-21/22-26-34; R34 R50/53
• Safety Statements: 14-26-28-36/37/39-45-46-63; S1/2 S26 S45 S60 S61
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H314-H330
• GHS Precautionary statements: P210-P260-P280-P284-P305 + P351 + P338-P310; P210-P280-P305 + P351 + P338-P310
• RID/ADR: UN 1238 6.1/PG 1
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 99%
• Grade: purum
• Contains: ~0.1% CaCO3 as stabilizer
• Linear Formula: ClCOOCH3

DETAILS

Sigma Aldrich - M35304

Packaging
100, 500 g in Sure/Seal™
5 g in glass bottle

Sigma Aldrich - 23211

Other Notes
Sales restrictions may apply