Home > Compound List > Compound details
553-97-9 molecular structure
click picture or here to close

2-methylcyclohexa-2,5-diene-1,4-dione

ChemBase ID: 150972
Molecular Formular: C7H6O2
Molecular Mass: 122.12134
Monoisotopic Mass: 122.03677943
SMILES and InChIs

SMILES:
CC1=CC(=O)C=CC1=O
Canonical SMILES:
O=C1C=CC(=O)C(=C1)C
InChI:
InChI=1S/C7H6O2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3
InChIKey:
VTWDKFNVVLAELH-UHFFFAOYSA-N

Cite this record

CBID:150972 http://www.chembase.cn/molecule-150972.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylcyclohexa-2,5-diene-1,4-dione
IUPAC Traditional name
2-methyl-1,4-benzoquinone
Synonyms
p-Toluquinone
Methyl-p-benzoquinone
甲基-1,4-苯醌
甲基苯醌
甲基对苯醌
CAS Number
553-97-9
EC Number
209-056-2
MDL Number
MFCD00001603
Beilstein Number
471387
PubChem SID
24852667
162245131
24889239
PubChem CID
11122

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11122 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4196643  LogD (pH = 7.4) 1.4196643 
Log P 1.4196643  Molar Refractivity 35.3859 cm3
Polarizability 12.56348 Å3 Polar Surface Area 34.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Crystalline expand Show data source
Melting Point
66-67 °C expand Show data source
66-67 °C(lit.) expand Show data source
67-70°C expand Show data source
RTECS
DK6300000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
22-36/37/38-43 expand Show data source
Safety Statements
24-26-37 expand Show data source
26 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H315-H319-H317-H335 expand Show data source
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Sublimation Residue
~1% expand Show data source
Linear Formula
CH3C6H3(=O)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 211311 external link
Packaging
5, 100 g in glass bottle

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