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35166-33-7 molecular structure
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(5-methyl-1,2-oxazol-3-yl)methanol

ChemBase ID: 54237
Molecular Formular: C5H7NO2
Molecular Mass: 113.11458
Monoisotopic Mass: 113.04767847
SMILES and InChIs

SMILES:
c1(CO)cc(on1)C
Canonical SMILES:
Cc1cc(no1)CO
InChI:
InChI=1S/C5H7NO2/c1-4-2-5(3-7)6-8-4/h2,7H,3H2,1H3
InChIKey:
MDYHWQQHEWDJKR-UHFFFAOYSA-N

Cite this record

CBID:54237 http://www.chembase.cn/molecule-54237.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5-methyl-1,2-oxazol-3-yl)methanol
IUPAC Traditional name
(5-methyl-1,2-oxazol-3-yl)methanol
Synonyms
(5-Methyl-isoxazol-3-yl)-methanol
(5-methylisoxazol-3-yl)methanol
(5-Methylisoxazol-3-yl)methanol
3-(Hydroxymethyl)-5-methylisoxazole
CAS Number
35166-33-7
MDL Number
MFCD00085129
PubChem SID
162059000
PubChem CID
2736567

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.773034  H Acceptors
H Donor LogD (pH = 5.5) -0.14852609 
LogD (pH = 7.4) -0.14852554  Log P -0.14852534 
Molar Refractivity 28.9434 cm3 Polarizability 10.597938 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)
Boiling Point
78-80°C/0.5mm expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
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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