Home > Compound List > Compound details
16034-43-8 molecular structure
click picture or here to close

dimethyl(2H4)benzene

ChemBase ID: 137778
Molecular Formular: C8H10
Molecular Mass: 106.165
Monoisotopic Mass: 106.07825032
SMILES and InChIs

SMILES:
c1cc(ccc1C)C
Canonical SMILES:
Cc1ccc(cc1)C
InChI:
InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3
InChIKey:
URLKBWYHVLBVBO-UHFFFAOYSA-N

Cite this record

CBID:137778 http://www.chembase.cn/molecule-137778.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dimethyl(2H4)benzene
IUPAC Traditional name
dimethyl(2H4)benzene
Synonyms
1,4-Dimethylbenzene-2,3,5,6-d4
p-Xylene-(phenyl-d4)
1,4-二甲苯-2,3,5,6-d4
对-二甲苯-d4(苯基-d4)
CAS Number
16034-43-8
MDL Number
MFCD00190427
PubChem SID
162232039
24871987
PubChem CID
16213273

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
486329 external link Add to cart Please log in.
Data Source Data ID
PubChem 16213273 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 13.94538 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
12-13 °C(lit.) expand Show data source
Boiling Point
138 °C(lit.) expand Show data source
Flash Point
25 °C expand Show data source
77 °F expand Show data source
Density
0.899 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.495(lit.) expand Show data source
Mass Shift
M+4 expand Show data source
UN Number
1307 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 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-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 110.19 by atom % calculation expand Show data source
Linear Formula
C6D4(CH3)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 486329 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

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