2-(2-chloro-2-oxoethoxy)acetyl chloride

• ChemBase ID: 149305
• Molecular Formular: C4H4Cl2O3
• Molecular Mass: 170.97876
• Monoisotopic Mass: 169.95374935
• SMILES: C(C(=O)Cl)OCC(=O)Cl
• Canonical SMILES: ClC(=O)COCC(=O)Cl
• InChI: InChI=1S/C4H4Cl2O3/c5-3(7)1-9-2-4(6)8/h1-2H2
• InChIKey: GTZXSBQCNBNWPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-2-oxoethoxy)acetyl chloride
• IUPAC Traditional name: 2-(2-chloro-2-oxoethoxy)acetyl chloride
• Synonyms: 2,2′-Oxydiacetyl chloride; Diglycolyl chloride; 2,2'-氧化二乙酰氯

Database IDs

• CAS Number: 21062-20-4
• EC Number: 244-186-3
• MDL Number: MFCD00134471
• PubChem SID: 162243473; 24863545
• PubChem CID: 88769

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.14717534
• LogD (pH = 7.4): 0.14717534
• Log P: 0.14717534
• Molar Refractivity: 32.8987 cm^3
• Polarizability: 13.016099 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 84-87 °C/2 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.439 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.473(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 95%
• Linear Formula: O(CH2COCl)2

DETAILS

Sigma Aldrich - 378151

Packaging
5, 25 g in glass bottle