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1073-29-6 molecular structure
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2-(methylsulfanyl)phenol

ChemBase ID: 9930
Molecular Formular: C7H8OS
Molecular Mass: 140.20282
Monoisotopic Mass: 140.02958588
SMILES and InChIs

SMILES:
c1ccc(c(c1)SC)O
Canonical SMILES:
CSc1ccccc1O
InChI:
InChI=1S/C7H8OS/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3
InChIKey:
SOOARYARZPXNAL-UHFFFAOYSA-N

Cite this record

CBID:9930 http://www.chembase.cn/molecule-9930.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(methylsulfanyl)phenol
IUPAC Traditional name
2-(methylsulfanyl)phenol
Synonyms
(2-Hydroxy)thioanisole
2-Hydroxythioanisole
2-(Methylmercapto)phenol
2-(Methylthio)phenol
2-(甲硫基)苯酚
CAS Number
1073-29-6
EC Number
214-027-2
MDL Number
MFCD00002211
Beilstein Number
1859745
PubChem SID
160973237
PubChem CID
61261

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 61261 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.220107  H Acceptors
H Donor LogD (pH = 5.5) 2.2978153 
LogD (pH = 7.4) 2.2914171  Log P 2.2978976 
Molar Refractivity 40.7978 cm3 Polarizability 15.823479 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
104-106°C/22mm expand Show data source
104-106°C/22mm expand Show data source
Flash Point
>100°C(212°F) expand Show data source
Density
1.16 expand Show data source
Refractive Index
1.5930 expand Show data source
Storage Warning
IRRITANT, STENCH expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97+% expand Show data source
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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