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1195-09-1 molecular structure
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2-methoxy-5-methylphenol

ChemBase ID: 6727
Molecular Formular: C8H10O2
Molecular Mass: 138.1638
Monoisotopic Mass: 138.06807956
SMILES and InChIs

SMILES:
c1(ccc(c(c1)O)OC)C
Canonical SMILES:
COc1ccc(cc1O)C
InChI:
InChI=1S/C8H10O2/c1-6-3-4-8(10-2)7(9)5-6/h3-5,9H,1-2H3
InChIKey:
IFNDEOYXGHGERA-UHFFFAOYSA-N

Cite this record

CBID:6727 http://www.chembase.cn/molecule-6727.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxy-5-methylphenol
IUPAC Traditional name
2-methoxy-5-methylphenol
Synonyms
2-Methoxy-5-methylphenol
Isocreosol
5-Methylguaiacol
2-Methoxy-5-methylphenol
2-甲氧基-5-甲基苯酚
CAS Number
1195-09-1
EC Number
214-791-7
MDL Number
MFCD00040901
Beilstein Number
1817644
PubChem SID
160970034
PubChem CID
14519

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14519 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.076402  H Acceptors
H Donor LogD (pH = 5.5) 2.0254192 
LogD (pH = 7.4) 2.0245225  Log P 2.0254307 
Molar Refractivity 39.5433 cm3 Polarizability 15.212814 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
35-39°C expand Show data source
37-39°C expand Show data source
Boiling Point
115-117°C/20mm expand Show data source
115-117°C/20mm expand Show data source
Refractive Index
1.5340 expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
GP1770000 expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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