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15344-56-6 molecular structure
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2-(1,3-benzoxazol-2-yl)acetonitrile

ChemBase ID: 255372
Molecular Formular: C9H6N2O
Molecular Mass: 158.15674
Monoisotopic Mass: 158.04801282
SMILES and InChIs

SMILES:
n1c(oc2c1cccc2)CC#N
Canonical SMILES:
N#CCc1nc2c(o1)cccc2
InChI:
InChI=1S/C9H6N2O/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5H2
InChIKey:
NGUJPJCKRWSDCS-UHFFFAOYSA-N

Cite this record

CBID:255372 http://www.chembase.cn/molecule-255372.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1,3-benzoxazol-2-yl)acetonitrile
IUPAC Traditional name
2-(1,3-benzoxazol-2-yl)acetonitrile
Synonyms
1,3-benzoxazol-2-ylacetonitrile
CAS Number
15344-56-6
MDL Number
MFCD00160031
PubChem SID
164311282
PubChem CID
843325

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-31748 external link Add to cart Please log in.
Data Source Data ID
PubChem 843325 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.457075  H Acceptors
H Donor LogD (pH = 5.5) 1.3931026 
LogD (pH = 7.4) 1.3927271  Log P 1.3931074 
Molar Refractivity 42.4872 cm3 Polarizability 17.347418 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
67 - 69°C expand Show data source
Hydrophobicity(logP)
0.837 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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