Home > Compound List > Compound details
69441-16-3 molecular structure
click picture or here to close

tris(2H3)methyl(2H3)benzene

ChemBase ID: 150172
Molecular Formular: C9H12
Molecular Mass: 120.19158
Monoisotopic Mass: 120.09390038
SMILES and InChIs

SMILES:
c1c(cc(cc1C)C)C
Canonical SMILES:
Cc1cc(C)cc(c1)C
InChI:
InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3
InChIKey:
AUHZEENZYGFFBQ-UHFFFAOYSA-N

Cite this record

CBID:150172 http://www.chembase.cn/molecule-150172.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tris(2H3)methyl(2H3)benzene
IUPAC Traditional name
tris(2H3)methyl(2H3)benzene
Synonyms
1,3,5-Trimethylbenzene-d12
Mesitylene-d12
1,3,5-三甲苯-d12
均三甲苯-d12
CAS Number
69441-16-3
MDL Number
MFCD00075579
PubChem SID
162244333
24863031
PubChem CID
2733421

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
372374 external link Add to cart Please log in.
Data Source Data ID
PubChem 2733421 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.51351  LogD (pH = 7.4) 3.51351 
Log P 3.51351  Molar Refractivity 41.1816 cm3
Polarizability 15.957651 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)
Flash Point
127.4 °F expand Show data source
53 °C expand Show data source
Density
0.947 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.496(lit.) expand Show data source
Mass Shift
M+12 expand Show data source
UN Number
2325 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 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-H315-H335-H412 expand Show data source
GHS Precautionary statements
P261-P273 expand Show data source
RID/ADR
UN 2325 3/PG 3 expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Linear Formula
C6D3(CD3)3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 372374 external link
Packaging
1, 5 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle