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3209-13-0 molecular structure
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3-methoxy-5-methylphenol

ChemBase ID: 140505
Molecular Formular: C8H10O2
Molecular Mass: 138.1638
Monoisotopic Mass: 138.06807956
SMILES and InChIs

SMILES:
Cc1cc(cc(c1)OC)O
Canonical SMILES:
COc1cc(C)cc(c1)O
InChI:
InChI=1S/C8H10O2/c1-6-3-7(9)5-8(4-6)10-2/h3-5,9H,1-2H3
InChIKey:
NOTCZLKDULMKBR-UHFFFAOYSA-N

Cite this record

CBID:140505 http://www.chembase.cn/molecule-140505.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methoxy-5-methylphenol
IUPAC Traditional name
3-methoxy-5-methylphenol
Synonyms
O-Methylorcinol
Orsin Monomethyl Ether
3-Methoxy-5-methylphenol
3-Hydroxy-5-methoxytoluene
5-Methoxy-m-cresol
Orcinol monomethyl ether
3-Methoxy-5-methylphenol
3-羟基-5-甲氧基甲苯
5-甲氧基间甲酚
苔黑素单甲醚
3-甲氧基-5-甲基苯酚
CAS Number
3209-13-0
EC Number
221-716-1
MDL Number
MFCD00059261
PubChem SID
24885600
162234749
PubChem CID
76674

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 76674 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.615188  H Acceptors
H Donor LogD (pH = 5.5) 2.0253975 
LogD (pH = 7.4) 2.0228083  Log P 2.0254307 
Molar Refractivity 39.5433 cm3 Polarizability 15.212015 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
59-63 °C(lit.) expand Show data source
60-66°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3C6H3(OCH3)OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 680893 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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