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213690-32-5 molecular structure
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4-chloro-5-methyl-2-(1,2-oxazol-5-yl)phenol

ChemBase ID: 151412
Molecular Formular: C10H8ClNO2
Molecular Mass: 209.62902
Monoisotopic Mass: 209.02435618
SMILES and InChIs

SMILES:
Cc1cc(c(cc1Cl)c1ccno1)O
Canonical SMILES:
Oc1cc(C)c(cc1c1ccno1)Cl
InChI:
InChI=1S/C10H8ClNO2/c1-6-4-9(13)7(5-8(6)11)10-2-3-12-14-10/h2-5,13H,1H3
InChIKey:
UTQSNRFGRKTOHC-UHFFFAOYSA-N

Cite this record

CBID:151412 http://www.chembase.cn/molecule-151412.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-5-methyl-2-(1,2-oxazol-5-yl)phenol
IUPAC Traditional name
4-chloro-5-methyl-2-(1,2-oxazol-5-yl)phenol
Synonyms
4-Chloro-2-(5-isoxazolyl)-5-methylphenol
4-氯-2-(5-异噁唑基)-5-甲基苯酚
CAS Number
213690-32-5
MDL Number
MFCD00799504
PubChem SID
24870278
162245566
PubChem CID
6241829

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
465488 external link Add to cart Please log in.
Data Source Data ID
PubChem 6241829 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.8562636  H Acceptors
H Donor LogD (pH = 5.5) 2.717023 
LogD (pH = 7.4) 2.5897634  Log P 2.7189186 
Molar Refractivity 54.3406 cm3 Polarizability 21.498915 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
235 °C (dec.)(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C10H8ClNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 465488 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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