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735294-23-2 molecular structure
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1,2-benzoxazole-5-carbonitrile

ChemBase ID: 810686
Molecular Formular: C8H4N2O
Molecular Mass: 144.13016
Monoisotopic Mass: 144.03236276
SMILES and InChIs

SMILES:
c12oncc1cc(cc2)C#N
Canonical SMILES:
N#Cc1ccc2c(c1)cno2
InChI:
InChI=1S/C8H4N2O/c9-4-6-1-2-8-7(3-6)5-10-11-8/h1-3,5H
InChIKey:
VRHUIZYTEZZZCU-UHFFFAOYSA-N

Cite this record

CBID:810686 http://www.chembase.cn/molecule-810686.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-benzoxazole-5-carbonitrile
IUPAC Traditional name
1,2-benzoxazole-5-carbonitrile
Synonyms
5-CYANO-1,2-BENZISOXAZOLE
CAS Number
735294-23-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O29478 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O29478 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2127652  LogD (pH = 7.4) 1.2127653 
Log P 1.2127653  Molar Refractivity 39.5493 cm3
Polarizability 15.662745 Å3 Polar Surface Area 49.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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