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55956-02-0 molecular structure
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2-chloro(2H7)propane

ChemBase ID: 134685
Molecular Formular: C3H7Cl
Molecular Mass: 78.54068
Monoisotopic Mass: 78.0236279
SMILES and InChIs

SMILES:
CC(C)Cl
Canonical SMILES:
CC(Cl)C
InChI:
InChI=1S/C3H7Cl/c1-3(2)4/h3H,1-2H3
InChIKey:
ULYZAYCEDJDHCC-UHFFFAOYSA-N

Cite this record

CBID:134685 http://www.chembase.cn/molecule-134685.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro(2H7)propane
IUPAC Traditional name
2-chloro(2H7)propane
Synonyms
2-Chloropropane-d7
2-氯丙烷-d7
CAS Number
55956-02-0
MDL Number
MFCD00142901
PubChem SID
162228961
24881203
PubChem CID
16217392

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
588156 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217392 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6093978  LogD (pH = 7.4) 1.6093978 
Log P 1.6093978  Molar Refractivity 20.4797 cm3
Polarizability 8.077343 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
34-36 °C(lit.) expand Show data source
Flash Point
-21 °C expand Show data source
-5.8 °F expand Show data source
Density
0.934 g/mL at 25 °C expand Show data source
Mass Shift
M+7 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2356 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
1 expand Show data source
Risk Statements
11-20/21/22 expand Show data source
Safety Statements
9-29 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H302-H312-H332 expand Show data source
GHS Precautionary statements
P210-P280 expand Show data source
RID/ADR
UN 2356 3/PG 1 expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 85.44 by atom % calculation expand Show data source
Linear Formula
(CD3)2CDCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 588156 external link
Packaging
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.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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