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1003-52-7 molecular structure
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4-methyl-1,3-oxazole-5-carbonitrile

ChemBase ID: 91313
Molecular Formular: C5H4N2O
Molecular Mass: 108.09806
Monoisotopic Mass: 108.03236276
SMILES and InChIs

SMILES:
n1coc(c1C)C#N
Canonical SMILES:
Cc1ncoc1C#N
InChI:
InChI=1S/C5H4N2O/c1-4-5(2-6)8-3-7-4/h3H,1H3
InChIKey:
JZSLPQXOLZCAME-UHFFFAOYSA-N

Cite this record

CBID:91313 http://www.chembase.cn/molecule-91313.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-1,3-oxazole-5-carbonitrile
IUPAC Traditional name
4-methyl-1,3-oxazole-5-carbonitrile
Synonyms
5-Cyano-4-methyl-1,3-oxazole
4-Methyl-1,3-oxazole-5-carbonitrile
CAS Number
1003-52-7
MDL Number
MFCD01111976
PubChem SID
162078017
PubChem CID
70480

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR6961 external link Add to cart Please log in.
Data Source Data ID
PubChem 70480 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.17739536  LogD (pH = 7.4) -0.17739531 
Log P -0.17739531  Molar Refractivity 26.958 cm3
Polarizability 9.968274 Å3 Polar Surface Area 49.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
162°C/763mm expand Show data source
Flash Point
60°C expand Show data source
Density
1.120 expand Show data source
Storage Warning
Flammable/Harmful/Irritant/Light Sensitive expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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