methyl 2-chloroacetate

• ChemBase ID: 110900
• Molecular Formular: C3H5ClO2
• Molecular Mass: 108.5236
• Monoisotopic Mass: 107.99780708
• SMILES: COC(=O)CCl
• Canonical SMILES: COC(=O)CCl
• InChI: InChI=1S/C3H5ClO2/c1-6-3(5)2-4/h2H2,1H3
• InChIKey: QABLOFMHHSOFRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloroacetate
• IUPAC Traditional name: methyl chloroacetate
• Synonyms: Chloroacetic acid methyl ester; Methyl chloroacetate; METHYL CHLOROACETATE; 氯代乙酸甲酯; 氯乙酸甲酯

Database IDs

• CAS Number: 96-34-4
• EC Number: 202-501-1
• MDL Number: MFCD00000931
• Beilstein Number: 506255
• Merck Index: 146042
• PubChem SID: 162103036; 24846666; 24862524
• PubChem CID: 7295

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.45989215
• LogD (pH = 7.4): 0.45989215
• Log P: 0.45989215
• Molar Refractivity: 22.166 cm^3
• Polarizability: 8.998972 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -32.7°C; -32°C; -33 °C(lit.)
• Boiling Point: 128.5°C; 128-130°C; 130 °C/740 mmHg(lit.)
• Flash Point: 116.6 °F; 47 °C; 51°C(123°F)
• Auto Ignition Point: 869 °F
• Density: 1.234 g/ml; 1.236; 1.238 g/mL at 25 °C(lit.)
• Refractive Index: 1.4220; n20/D 1.422; n20/D 1.422(lit.)
• Vapor Pressure: 10 mmHg ( 25 °C); 5.25 mmHg ( 20 °C)
• Vapor Density: 3.8 (vs air)

Safety Information

• RTECS: AF9500000
• European Hazard Symbols: Toxic (T)
• UN Number: 2295; UN2295
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1; I
• Risk Statements: 10-23/25-37/38-41; R:10-23/25-37/38-41
• Safety Statements: 26-37/39-45; S:26-45-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• Explode Limits: 18.5 %
• GHS Hazard statements: H226-H301-H315-H318-H331-H335; H300-H330-H315-H335-H318-H226
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P405-P501A; P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2295 6.1/PG 1

Product Information

• Purity: ≥99%; ≥99.0% (GC); 99%; 99+%
• Grade: PESTANAL®, analytical standard; purum
• Linear Formula: ClCH2COOCH3

DETAILS

MP Biomedicals - 05216889

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 239453

Packaging
50 g in glass bottle

Sigma Aldrich - 108413

Packaging
1 kg in glass bottle
500 g in glass bottle

Sigma Aldrich - 36546

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH