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31892-41-8 molecular structure
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1H-1,3-benzodiazole-1-carbonitrile

ChemBase ID: 143359
Molecular Formular: C8H5N3
Molecular Mass: 143.1454
Monoisotopic Mass: 143.04834718
SMILES and InChIs

SMILES:
c1ccc2c(c1)ncn2C#N
Canonical SMILES:
N#Cn1cnc2c1cccc2
InChI:
InChI=1S/C8H5N3/c9-5-11-6-10-7-3-1-2-4-8(7)11/h1-4,6H
InChIKey:
SGCJHVTWXFWDOD-UHFFFAOYSA-N

Cite this record

CBID:143359 http://www.chembase.cn/molecule-143359.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H-1,3-benzodiazole-1-carbonitrile
IUPAC Traditional name
1,3-benzodiazole-1-carbonitrile
Synonyms
N-Cyanobenzimidazole
1-Cyanobenzimidazole
CAS Number
31892-41-8
MDL Number
MFCD18252669
PubChem SID
162237579
PubChem CID
15758404

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
733520 external link Add to cart Please log in.
Data Source Data ID
PubChem 15758404 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4550741  LogD (pH = 7.4) 1.4635867 
Log P 1.4636966  Molar Refractivity 40.8241 cm3
Polarizability 16.509796 Å3 Polar Surface Area 41.61 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
98-106 °C expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
25-37/38-41 expand Show data source
Safety Statements
26-39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H318 expand Show data source
GHS Precautionary statements
P280-P301 + P310-P305 + P351 + P338 expand Show data source
Purity
96% expand Show data source
Empirical Formula (Hill Notation)
C8H5N3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 733520 external link
Packaging
1, 5 g in glass bottle
Application
Reacant for:
• Electrophilic aromatic substitution reactions1
• Electrophilic cyanation of aryl and heteroaryl Grignard reagents2
• Hydrolysis in alkalyne solutions3

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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