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116601-58-2 molecular structure
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bis(2H3)methyl(2H4)benzene

ChemBase ID: 144909
Molecular Formular: C8H10
Molecular Mass: 106.165
Monoisotopic Mass: 106.07825032
SMILES and InChIs

SMILES:
c1cc(cc(c1)C)C
Canonical SMILES:
Cc1cccc(c1)C
InChI:
InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3
InChIKey:
IVSZLXZYQVIEFR-UHFFFAOYSA-N

Cite this record

CBID:144909 http://www.chembase.cn/molecule-144909.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(2H3)methyl(2H4)benzene
IUPAC Traditional name
bis(2H3)methyl(2H4)benzene
Synonyms
1,3-Dimethylbenzene-d10
m-Xylene-d10
1,3-二甲苯-d10
间二甲苯-d10
CAS Number
116601-58-2
MDL Number
MFCD00209804
PubChem SID
162239121
24850538
PubChem CID
12205476

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
175919 external link Add to cart Please log in.
Data Source Data ID
PubChem 12205476 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 14.115157 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
138-139 °C(lit.) expand Show data source
Flash Point
25 °C expand Show data source
77 °F expand Show data source
Density
0.95 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.497(lit.) expand Show data source
Mass Shift
M+10 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
98 atom % D expand Show data source
Mol. Weight
mol wt 116.25 expand Show data source
Linear Formula
C6D4(CD3)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 175919 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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