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6759-78-0 molecular structure
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8-hydroxyquinoline-2-carbonitrile

ChemBase ID: 152299
Molecular Formular: C10H6N2O
Molecular Mass: 170.16744
Monoisotopic Mass: 170.04801282
SMILES and InChIs

SMILES:
c1cc2ccc(nc2c(c1)O)C#N
Canonical SMILES:
N#Cc1ccc2c(n1)c(O)ccc2
InChI:
InChI=1S/C10H6N2O/c11-6-8-5-4-7-2-1-3-9(13)10(7)12-8/h1-5,13H
InChIKey:
KUQKKIBQVSFDHX-UHFFFAOYSA-N

Cite this record

CBID:152299 http://www.chembase.cn/molecule-152299.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-hydroxyquinoline-2-carbonitrile
IUPAC Traditional name
8-hydroxyquinoline-2-carbonitrile
Synonyms
8-Hydroxyquinoline-2-carbonitrile
2-Cyano-8-hydroxyquinoline
8-Hydroxyquinaldonitrile
8-Hydroxy-2-quinolinecarbonitrile
8-羟基喹啉-2-甲腈
CAS Number
6759-78-0
MDL Number
MFCD00216717
Beilstein Number
473250
PubChem SID
162246444
24879077
PubChem CID
2734032

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2734032 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.033259  H Acceptors
H Donor LogD (pH = 5.5) 2.0680132 
LogD (pH = 7.4) 1.979179  Log P 2.0692816 
Molar Refractivity 47.3098 cm3 Polarizability 19.404156 Å3
Polar Surface Area 56.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
133-136°C expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN3439 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
9-26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H331-H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (GC) expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C10H6N2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 55087 external link
Other Notes
Building block for preparing chelating agents1
Packaging
1 g in poly tube

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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