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287399-33-1 molecular structure
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(1,2-13C2)ethylbenzene

ChemBase ID: 135375
Molecular Formular: C8H10
Molecular Mass: 108.15030968
Monoisotopic Mass: 108.08496
SMILES and InChIs

SMILES:
[13CH3][13CH2]c1ccccc1
Canonical SMILES:
[13CH3][13CH2]c1ccccc1
InChI:
InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3/i1+1,2+1
InChIKey:
YNQLUTRBYVCPMQ-ZDOIIHCHSA-N

Cite this record

CBID:135375 http://www.chembase.cn/molecule-135375.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1,2-13C2)ethylbenzene
IUPAC Traditional name
(1,2-13C2)ethylbenzene
Synonyms
Ethyl-13C2-benzene
乙基-13C2-苯
CAS Number
287399-33-1
MDL Number
MFCD00083961
PubChem SID
162229649
PubChem CID
71309252

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
606561 external link Add to cart Please log in.
Data Source Data ID
PubChem 71309252 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 14.010122 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
136 °C(lit.) expand Show data source
Flash Point
22 °C expand Show data source
71.6 °F expand Show data source
Density
0.883 g/mL at 25 °C expand Show data source
Mass Shift
M+2 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
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
99 atom % 13C expand Show data source
Mol. Weight
mol wt 108.13 by atom % calculation expand Show data source
Linear Formula
C6H513CH213CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 606561 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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