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164171-56-6 molecular structure
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4-methyl-2-(1,2-oxazol-5-yl)phenol

ChemBase ID: 59370
Molecular Formular: C10H9NO2
Molecular Mass: 175.18396
Monoisotopic Mass: 175.06332853
SMILES and InChIs

SMILES:
o1nccc1c1c(ccc(c1)C)O
Canonical SMILES:
Cc1ccc(c(c1)c1ccno1)O
InChI:
InChI=1S/C10H9NO2/c1-7-2-3-9(12)8(6-7)10-4-5-11-13-10/h2-6,12H,1H3
InChIKey:
OZKYVNKXVHASGF-UHFFFAOYSA-N

Cite this record

CBID:59370 http://www.chembase.cn/molecule-59370.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-2-(1,2-oxazol-5-yl)phenol
IUPAC Traditional name
4-methyl-2-(1,2-oxazol-5-yl)phenol
Synonyms
2-(5-Isoxazolyl)-4-methylphenol
5-(2-Hydroxy-5-methylphenyl)isoxazole
2-Isoxazol-5-yl-4-methylphenol
2-(5-异噁唑基)-4-甲基苯酚
2-(5-异唑基)-4-甲基苯酚
CAS Number
164171-56-6
MDL Number
MFCD00218657
PubChem SID
162064133
24870276
PubChem CID
5802540

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5802540 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.131637  H Acceptors
H Donor LogD (pH = 5.5) 2.1147716 
LogD (pH = 7.4) 2.1069446  Log P 2.114874 
Molar Refractivity 49.5358 cm3 Polarizability 19.638266 Å3
Polar Surface Area 46.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
170-175°C expand Show data source
175-177 °C(lit.) expand Show data source
Storage Warning
IRRITANT 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
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
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 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
98% expand Show data source
Empirical Formula (Hill Notation)
C10H9NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 465453 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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