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4122-68-3 molecular structure
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2-(4-chlorophenoxy)acetyl chloride

ChemBase ID: 149750
Molecular Formular: C8H6Cl2O2
Molecular Mass: 205.03804
Monoisotopic Mass: 203.97448479
SMILES and InChIs

SMILES:
c1cc(ccc1OCC(=O)Cl)Cl
Canonical SMILES:
ClC(=O)COc1ccc(cc1)Cl
InChI:
InChI=1S/C8H6Cl2O2/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2
InChIKey:
VRBVHQUSAOKVDH-UHFFFAOYSA-N

Cite this record

CBID:149750 http://www.chembase.cn/molecule-149750.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-chlorophenoxy)acetyl chloride
IUPAC Traditional name
2-(4-chlorophenoxy)acetyl chloride
Synonyms
4-Chlorophenoxyacetyl chloride
(4-Chlorophenoxy)acetyl chloride
4-氯苯氧基乙酰氯
(4-氯苯氧基)乙酰氯. 85%
CAS Number
4122-68-3
EC Number
223-923-2
MDL Number
MFCD00000727
Beilstein Number
609718
PubChem SID
24851623
162243912
PubChem CID
77771

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 77771 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4309323  LogD (pH = 7.4) 2.4309323 
Log P 2.4309323  Molar Refractivity 47.2691 cm3
Polarizability 18.57563 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
18.8 °C(lit.) expand Show data source
18-20°C expand Show data source
Boiling Point
141-142°C/17mm expand Show data source
142 °C/17 mmHg(lit.) expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.314 expand Show data source
1.314 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5486 expand Show data source
n20/D 1.5486(lit.) expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3265 expand Show data source
UN3265 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
23-26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3265 8/PG 2 expand Show data source
Purity
98% expand Show data source
tech. 85% expand Show data source
Linear Formula
ClC6H4OCH2COCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 193941 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Can be used to protect OH groups in nucleoside synthesis. The 4-chlorophenoxyacetate is rapidly cleaved by 0.2M NaOH at 0o: J. Am. Chem. Soc., 101, 7399 (1979).
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PATENTS

PATENTS

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INTERNET

INTERNET

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