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50972-20-8 molecular structure
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1-chloroethyl phenyl carbonate

ChemBase ID: 163665
Molecular Formular: C9H9ClO3
Molecular Mass: 200.61896
Monoisotopic Mass: 200.02402183
SMILES and InChIs

SMILES:
c1(OC(=O)OC(Cl)C)ccccc1
Canonical SMILES:
CC(OC(=O)Oc1ccccc1)Cl
InChI:
InChI=1S/C9H9ClO3/c1-7(10)12-9(11)13-8-5-3-2-4-6-8/h2-7H,1H3
InChIKey:
RLCSVIMOWLKELL-UHFFFAOYSA-N

Cite this record

CBID:163665 http://www.chembase.cn/molecule-163665.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloroethyl phenyl carbonate
IUPAC Traditional name
1-chloroethyl phenyl carbonate
Synonyms
1-Chloroethyl Phenyl Carbonate
Phenyl 1-Chloroethyl Carbonate
Carbonic Acid 1-Chloroethyl Phenyl Ester
CAS Number
50972-20-8
PubChem SID
162257800
PubChem CID
13557093

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C176640 external link Add to cart
PubChem 13557093 external link
Data Source Data ID Price
TRC
C176640 external link Add to cart Please log in.
Data Source Data ID
PubChem 13557093 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0430877  LogD (pH = 7.4) 3.0430877 
Log P 3.0430877  Molar Refractivity 48.2957 cm3
Polarizability 19.174799 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C176640 external link
Carbonic Acid 1-Chloroethyl Phenyl Ester is an aryl chloroalkyl carbamate that is useful for the synthesis of carbamate pesticides and for the protection of a variety of amino groups, including amino acids.

REFERENCES

REFERENCES

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  • • Barcelo, G. et al.: Synthesis, 8, 627 (1986)
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PATENTS

PATENTS

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INTERNET

INTERNET

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