Home > Compound List > Compound details
111-44-4 molecular structure
click picture or here to close

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

ChemBase ID: 108519
Molecular Formular: C4H8Cl2O
Molecular Mass: 143.01172
Monoisotopic Mass: 141.99522024
SMILES and InChIs

SMILES:
ClCCOCCCl
Canonical SMILES:
ClCCOCCCl
InChI:
InChI=1S/C4H8Cl2O/c5-1-3-7-4-2-6/h1-4H2
InChIKey:
ZNSMNVMLTJELDZ-UHFFFAOYSA-N

Cite this record

CBID:108519 http://www.chembase.cn/molecule-108519.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4535291  LogD (pH = 7.4) 1.4535291 
Log P 1.4535291  Molar Refractivity 31.6991 cm3
Polarizability 12.554377 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Negligible in water expand Show data source
Melting Point
-24.5°C expand Show data source
-47 °C(lit.) expand Show data source
-50°C expand Show data source
Boiling Point
(decomposes) expand Show data source
178°C expand Show data source
178°C expand Show data source
65-67 °C/15 mmHg(lit.) expand Show data source
Flash Point
131 °F expand Show data source
55 °C expand Show data source
55°C(131°F) expand Show data source
Density
1.219 expand Show data source
1.22 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4570 expand Show data source
n20/D 1.456(lit.) expand Show data source
n20/D 1.457 expand Show data source
Vapor Pressure
0.4 mmHg ( 20 °C) expand Show data source
RTECS
KN0875000 expand Show data source
European Hazard Symbols
Highly toxic Highly toxic (T+) expand Show data source
UN Number
1916 expand Show data source
UN1916 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
26/27/28-40 expand Show data source
R:10-26/27/28-40 expand Show data source
Safety Statements
7/9-27/28-36/37-45 expand Show data source
7/9-27-28-36/37-45 expand Show data source
S:27-38-45-7/9 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
Main Hazard
Very toxic (T+)
Dangerous for the environment (N)
Vesicant
expand Show data source
NFPA704
NFPA 704 diagram
1
4
1
expand Show data source
GHS Hazard statements
H300-H310-H330-H226-H351 expand Show data source
H300-H310-H330-H351 expand Show data source
GHS Precautionary statements
P210-P301+P310-P303+P361+P353-P304+P340-P320-P330-P361-P405-P501A expand Show data source
P260-P264-P280-P284-P301 + P310-P302 + P350 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1916 6.1/PG 2 expand Show data source
Purity
≥99.0% (GC) expand Show data source
99% expand Show data source
Grade
puriss. expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
(ClCH2CH2)2O expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05207678 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - C41134 external link
Packaging
5, 100, 500 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle