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25837-05-2 molecular structure
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1-(2H5)ethyl(2H5)benzene

ChemBase ID: 137631
Molecular Formular: C8H10
Molecular Mass: 106.165
Monoisotopic Mass: 106.07825032
SMILES and InChIs

SMILES:
c1ccc(cc1)CC
Canonical SMILES:
CCc1ccccc1
InChI:
InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKey:
YNQLUTRBYVCPMQ-UHFFFAOYSA-N

Cite this record

CBID:137631 http://www.chembase.cn/molecule-137631.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2H5)ethyl(2H5)benzene
IUPAC Traditional name
1-(2H5)ethyl(2H5)benzene
Synonyms
Decadeuteroethylbenzene
Ethylbenzene-d10
氘代乙苯
乙苯-d10
CAS Number
25837-05-2
EC Number
247-292-8
MDL Number
MFCD00044343
Beilstein Number
1960387
PubChem SID
162231893
24867365
PubChem CID
117648

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 117648 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9312358  LogD (pH = 7.4) 2.9312358 
Log P 2.9312358  Molar Refractivity 35.7002 cm3
Polarizability 14.117504 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)
Melting Point
-95 °C(lit.) expand Show data source
Boiling Point
134.6 °C(lit.) expand Show data source
Flash Point
15 °C expand Show data source
59 °F expand Show data source
Density
0.949 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.492(lit.) expand Show data source
Mass Shift
M+10 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1175 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
1 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-20 expand Show data source
Safety Statements
16-24/25-29 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-H332 expand Show data source
GHS Precautionary statements
P210 expand Show data source
RID/ADR
UN 1175 3/PG 2 expand Show data source
Isotopic Purity
≥98 atom % D expand Show data source
99 atom % D expand Show data source
Mol. Weight
mol wt 116.03 by atom % calculation expand Show data source
Linear Formula
C6D5CD2CD3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 176656 external link
Packaging
Packaged in prescored ampules
Sigma Aldrich - 437344 external link
Packaging
1, 5, 10 mL in ampule

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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