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116599-62-3 molecular structure
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1,2-bis(13C)methylbenzene

ChemBase ID: 148239
Molecular Formular: C8H10
Molecular Mass: 108.15030968
Monoisotopic Mass: 108.08496
SMILES and InChIs

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

Cite this record

CBID:148239 http://www.chembase.cn/molecule-148239.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-bis(13C)methylbenzene
IUPAC Traditional name
1,2-bis(13C)methylbenzene
Synonyms
1,2-Dimethyl-13C2-benzene
o-Xylene-α,α′-13C2
o-Xylene-(dimethyl-13C2)
1,2-二甲基-13C2-苯
邻-二甲苯-α,α′-13C2
邻二甲苯-二甲基-13C2
CAS Number
116599-62-3
MDL Number
MFCD00083941
PubChem SID
162242415
24872029
PubChem CID
12205475

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
485136 external link Add to cart Please log in.
Data Source Data ID
PubChem 12205475 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0000887  LogD (pH = 7.4) 3.0000887 
Log P 3.0000887  Molar Refractivity 36.1404 cm3
Polarizability 13.927331 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
-25--23 °C(lit.) expand Show data source
Boiling Point
143-145 °C(lit.) expand Show data source
Flash Point
32 °C expand Show data source
89.6 °F expand Show data source
Density
0.886 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.505(lit.) expand Show data source
Mass Shift
M+2 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
1307 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
10-20/21-38 expand Show data source
Safety Statements
25 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H312-H315-H332 expand Show data source
GHS Precautionary statements
P280 expand Show data source
RID/ADR
UN 1307 3/PG 3 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 108.15 by atom % calculation expand Show data source
Linear Formula
C6H4(13CH3)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 485136 external link
Packaging
1 g in ampule
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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