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81282-13-5 molecular structure
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[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methanol

ChemBase ID: 115248
Molecular Formular: C10H8ClNO2
Molecular Mass: 209.62902
Monoisotopic Mass: 209.02435618
SMILES and InChIs

SMILES:
c1(cc(no1)CO)c1ccc(cc1)Cl
Canonical SMILES:
OCc1noc(c1)c1ccc(cc1)Cl
InChI:
InChI=1S/C10H8ClNO2/c11-8-3-1-7(2-4-8)10-5-9(6-13)12-14-10/h1-5,13H,6H2
InChIKey:
WTWQKJNNBWALNH-UHFFFAOYSA-N

Cite this record

CBID:115248 http://www.chembase.cn/molecule-115248.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methanol
IUPAC Traditional name
[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methanol
Synonyms
[5-(4-chlorophenyl)isoxazol-3-yl]methanol
CAS Number
81282-13-5
MDL Number
MFCD01444076
PubChem SID
162100297
PubChem CID
3613526

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Life Chemicals
F2135-0539 external link Add to cart Please log in.
Data Source Data ID
PubChem 3613526 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.721909  H Acceptors
H Donor LogD (pH = 5.5) 1.8231843 
LogD (pH = 7.4) 1.8231843  Log P 1.8231845 
Molar Refractivity 53.6122 cm3 Polarizability 21.589552 Å3
Polar Surface Area 46.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
2.405 expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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