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34846-64-5 molecular structure
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quinoline-3-carbonitrile

ChemBase ID: 139856
Molecular Formular: C10H6N2
Molecular Mass: 154.16804
Monoisotopic Mass: 154.0530982
SMILES and InChIs

SMILES:
c1ccc2c(c1)cc(cn2)C#N
Canonical SMILES:
N#Cc1cnc2c(c1)cccc2
InChI:
InChI=1S/C10H6N2/c11-6-8-5-9-3-1-2-4-10(9)12-7-8/h1-5,7H
InChIKey:
QZZYYBQGTSGDPP-UHFFFAOYSA-N

Cite this record

CBID:139856 http://www.chembase.cn/molecule-139856.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
quinoline-3-carbonitrile
IUPAC Traditional name
3-cyanoquinoline
Synonyms
3-Quinolinecarbonitrile
quinoline-3-carbonitrile
3-氰基喹啉
CAS Number
34846-64-5
EC Number
252-248-6
MDL Number
MFCD00006766
PubChem SID
24850618
162234104
PubChem CID
93177

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 93177 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.98699  LogD (pH = 7.4) 1.9869965 
Log P 1.9869967  Molar Refractivity 45.7009 cm3
Polarizability 18.846863 Å3 Polar Surface Area 36.68 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
100 - 102°C expand Show data source
108-110 °C(lit.) expand Show data source
Hydrophobicity(logP)
1.657 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C10H6N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 177156 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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