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132227-01-1 molecular structure
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1,3-benzoxazole-5-carbonitrile

ChemBase ID: 268841
Molecular Formular: C8H4N2O
Molecular Mass: 144.13016
Monoisotopic Mass: 144.03236276
SMILES and InChIs

SMILES:
n1c2c(oc1)ccc(C#N)c2
Canonical SMILES:
N#Cc1ccc2c(c1)nco2
InChI:
InChI=1S/C8H4N2O/c9-4-6-1-2-8-7(3-6)10-5-11-8/h1-3,5H
InChIKey:
XQDAKZJVIKDSCF-UHFFFAOYSA-N

Cite this record

CBID:268841 http://www.chembase.cn/molecule-268841.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-benzoxazole-5-carbonitrile
IUPAC Traditional name
1,3-benzoxazole-5-carbonitrile
Synonyms
1,3-benzoxazole-5-carbonitrile
Benzo[d]oxazole-5-carbonitrile
CAS Number
132227-01-1
MDL Number
MFCD05664402
MFCD16817443
PubChem SID
164324751
PubChem CID
20380686

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 20380686 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1759611  LogD (pH = 7.4) 1.1759616 
Log P 1.1759616  Molar Refractivity 38.4447 cm3
Polarizability 15.656641 Å3 Polar Surface Area 49.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
87 - 89°C expand Show data source
Hydrophobicity(logP)
0.994 expand Show data source
Purity
95% expand Show data source
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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