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160241-65-6 molecular structure
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2-(2-methyl-1,3-thiazol-4-yl)phenol

ChemBase ID: 239590
Molecular Formular: C10H9NOS
Molecular Mass: 191.24956
Monoisotopic Mass: 191.04048491
SMILES and InChIs

SMILES:
c1(nc(sc1)C)c1c(O)cccc1
Canonical SMILES:
Cc1scc(n1)c1ccccc1O
InChI:
InChI=1S/C10H9NOS/c1-7-11-9(6-13-7)8-4-2-3-5-10(8)12/h2-6,12H,1H3
InChIKey:
LYLPLPWQCLBGHW-UHFFFAOYSA-N

Cite this record

CBID:239590 http://www.chembase.cn/molecule-239590.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-methyl-1,3-thiazol-4-yl)phenol
IUPAC Traditional name
2-(2-methyl-1,3-thiazol-4-yl)phenol
Synonyms
2-(2-methyl-1,3-thiazol-4-yl)phenol
2-(2-Methyl-4-thiazolyl)phenol
2-(2-Methylthiazol-4-yl)phenol
2-(2-甲基-4-噻唑基基)苯酚
CAS Number
160241-65-6
MDL Number
MFCD00665949
PubChem SID
164295500
PubChem CID
18801453

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18801453 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.09514  H Acceptors
H Donor LogD (pH = 5.5) 2.4841216 
LogD (pH = 7.4) 2.4759915  Log P 2.4846137 
Molar Refractivity 52.4522 cm3 Polarizability 21.420094 Å3
Polar Surface Area 33.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
61-64°C expand Show data source
Hydrophobicity(logP)
2.122 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
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
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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