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33252-28-7 molecular structure
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6-chloropyridine-3-carbonitrile

ChemBase ID: 15108
Molecular Formular: C6H3ClN2
Molecular Mass: 138.55442
Monoisotopic Mass: 137.99847579
SMILES and InChIs

SMILES:
n1c(Cl)ccc(c1)C#N
Canonical SMILES:
N#Cc1ccc(nc1)Cl
InChI:
InChI=1S/C6H3ClN2/c7-6-2-1-5(3-8)4-9-6/h1-2,4H
InChIKey:
ORIQLMBUPMABDV-UHFFFAOYSA-N

Cite this record

CBID:15108 http://www.chembase.cn/molecule-15108.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloropyridine-3-carbonitrile
IUPAC Traditional name
6-chloropyridine-3-carbonitrile
Synonyms
6-Chloro-nicotinonitrile
6-Chloro-3-pyridinecarbonitrile
6-Chloronicotinitrile
6-Chloro-3-cyanopyridine
2-Chloro-5-cyanopyridine
6-Chloronicotinonitrile
2-Chloro-5-cyanopyridine
6-Chloro-3-pyridinecarbonitrile
6-chloropyridine-3-carbonitrile
6-Chloronicotinonitrile
2-Chloro-5-cyanopyridine
2-Chloropyridine-5-carbonitrile
2-氯-5-氰基吡啶
2-氯吡啶-5-甲腈
6-氯-3-氰基吡啶
2-氯-5-氰基吡啶
CAS Number
33252-28-7
MDL Number
MFCD00084941
Beilstein Number
113867
PubChem SID
24873529
160978415
PubChem CID
5152094

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4358914  LogD (pH = 7.4) 1.4358914 
Log P 1.4358914  Molar Refractivity 35.4888 cm3
Polarizability 13.215754 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)
Solubility
Ethanol expand Show data source
Melting Point
116 - 118 °C expand Show data source
116-119°C expand Show data source
116-120 °C(lit.) expand Show data source
117-118°C expand Show data source
117-119°C expand Show data source
Boiling Point
105-107°C/1mm expand Show data source
105-107°C/1mm expand Show data source
Hydrophobicity(logP)
1.015 expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN3439 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
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
Safety Statements
26-36 expand Show data source
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
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
H302-H312-H315-H319-H335 expand Show data source
H311-H302-H332-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P280H-P305+P351+P338-P309-P310 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
> 95% expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C6H3ClN2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 510734 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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