1-chloro-2-(2-chloroethoxy)ethane

• ChemBase ID: 108519
• Molecular Formular: C4H8Cl2O
• Molecular Mass: 143.01172
• Monoisotopic Mass: 141.99522024
• SMILES: ClCCOCCCl
• Canonical SMILES: ClCCOCCCl
• InChI: InChI=1S/C4H8Cl2O/c5-1-3-7-4-2-6/h1-4H2
• InChIKey: ZNSMNVMLTJELDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-(2-chloroethoxy)ethane
• IUPAC Traditional name: chloroethyl ether; BCEE
• Synonyms: 2,2′-Dichlorodiethyl ether; 2-Chloroethyl ether; β-CHLOROETHYL ETHER; Oxygen mustard; Bis(2-chloroethyl) ether; 2,2'-Dichlorodiethyl ether; Chlorex; Khloreks; DCEE; 2-Chloroethyl ether; Bis(chloroethyl) ether; Bis(2-chloroethyl) ether; 2,2′-二氯二乙醚; 双(2-氯乙基)醚; 2-氯乙醚; 双(2-氯乙基)醚

Database IDs

• CAS Number: 111-44-4
• EC Number: 203-870-1
• MDL Number: MFCD00000975
• Beilstein Number: 605317
• Merck Index: 143066
• PubChem SID: 24861865; 162094151; 24892662
• PubChem CID: 8115
• Chemspider ID: 21106016
• Wikipedia Title: Bis(chloroethyl)_ether

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4535291
• LogD (pH = 7.4): 1.4535291
• Log P: 1.4535291
• Molar Refractivity: 31.6991 cm^3
• Polarizability: 12.554377 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Negligible in water
• Melting Point: -24.5°C; -47 °C(lit.); -50°C
• Boiling Point: (decomposes); 178°C; 178°C; 65-67 °C/15 mmHg(lit.)
• Flash Point: 131 °F; 55 °C; 55°C(131°F)
• Density: 1.219; 1.22 g/mL at 25 °C(lit.)
• Refractive Index: 1.4570; n20/D 1.456(lit.); n20/D 1.457
• Vapor Pressure: 0.4 mmHg ( 20 °C)

Safety Information

• RTECS: KN0875000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 1916; UN1916
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 26/27/28-40; R:10-26/27/28-40
• Safety Statements: 7/9-27/28-36/37-45; 7/9-27-28-36/37-45; S:27-38-45-7/9
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• Main Hazard: Very toxic (T+); Dangerous for the environment (N); Vesicant
• NFPA704:
  

  1

  4

  1
• GHS Hazard statements: H300-H310-H330-H226-H351; H300-H310-H330-H351
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P304+P340-P320-P330-P361-P405-P501A; P260-P264-P280-P284-P301 + P310-P302 + P350
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1916 6.1/PG 2

Product Information

• Purity: ≥99.0% (GC); 99%
• Grade: puriss.
• Linear Formula: (ClCH2CH2)2O

DETAILS

MP Biomedicals - 05207678

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C41134

Packaging
5, 100, 500 g in glass bottle