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3652-86-6 molecular structure
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1-chloro(1,1-2H2)ethane

ChemBase ID: 139519
Molecular Formular: C2H5Cl
Molecular Mass: 64.5141
Monoisotopic Mass: 64.00797784
SMILES and InChIs

SMILES:
C(C)Cl
Canonical SMILES:
CCCl
InChI:
InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3
InChIKey:
HRYZWHHZPQKTII-UHFFFAOYSA-N

Cite this record

CBID:139519 http://www.chembase.cn/molecule-139519.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro(1,1-2H2)ethane
IUPAC Traditional name
1-chloro(1,1-2H2)ethane
Synonyms
Ethyl-1,1-d2 chloride
Chloroethane-1,1-d2
乙基氯-1,1-d2
氯乙烷-1,1-d2
CAS Number
3652-86-6
MDL Number
MFCD00190403
PubChem SID
162233767
24881197
PubChem CID
16217388

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
588059 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217388 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1928227  LogD (pH = 7.4) 1.1928227 
Log P 1.1928227  Molar Refractivity 16.0609 cm3
Polarizability 6.2457438 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
12.3 °C(lit.) expand Show data source
Flash Point
-50 °C expand Show data source
-58 °F expand Show data source
Mass Shift
M+2 expand Show data source
European Hazard Symbols
Highly flammable Highly flammable (F+) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1037 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
2.1 expand Show data source
Risk Statements
12-40-52/53 expand Show data source
Safety Statements
9-16-33-36/37-61 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H220-H280-H351-H412 expand Show data source
GHS Precautionary statements
P210-P273-P281-P410 + P403 expand Show data source
RID/ADR
UN 1037 2.1 expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Linear Formula
CH3CD2Cl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 588059 external link
Packaging
2.5 g in steel cylinder
Lecture bottle with brass CGA 110/180 valve
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.
Recommended products
Stainless steel control valves Z146951 or Z187224

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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