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6443-85-2 molecular structure
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2-(pyridin-3-yl)acetonitrile

ChemBase ID: 37486
Molecular Formular: C7H6N2
Molecular Mass: 118.13594
Monoisotopic Mass: 118.0530982
SMILES and InChIs

SMILES:
c1cncc(c1)CC#N
Canonical SMILES:
N#CCc1cccnc1
InChI:
InChI=1S/C7H6N2/c8-4-3-7-2-1-5-9-6-7/h1-2,5-6H,3H2
InChIKey:
OIPHWUPMXHQWLR-UHFFFAOYSA-N

Cite this record

CBID:37486 http://www.chembase.cn/molecule-37486.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(pyridin-3-yl)acetonitrile
IUPAC Traditional name
2-(pyridin-3-yl)acetonitrile
Synonyms
Pyridin-3-ylacetonitrile
3-Pyridineacetonitrile
3-Pyridylacetonitrile
3-PYRIDYLACETONITRILE
Pyridine-3-acetonitrile
3-Pyridylacetonitrile
3-Pyridineacetonitrile
2-(pyridin-3-yl)acetonitrile
3-吡啶乙腈
3-吡啶基乙腈
吡啶-3-乙腈
CAS Number
6443-85-2
EC Number
229-241-1
MDL Number
MFCD00006406
Beilstein Number
111292
PubChem SID
24888060
24898782
161000793
PubChem CID
80923

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.916755  H Acceptors
H Donor LogD (pH = 5.5) 0.37737748 
LogD (pH = 7.4) 0.45023265  Log P 0.45127055 
Molar Refractivity 34.188 cm3 Polarizability 12.948045 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)
Apperance
very deep yellow expand Show data source
Boiling Point
101-109 °C/1.5 mmHg(lit.) expand Show data source
Flash Point
208.4 °F expand Show data source
98 °C expand Show data source
Density
1.108 expand Show data source
1.108 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.529 expand Show data source
n20/D 1.529(lit.) expand Show data source
Hydrophobicity(logP)
0.067 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN3276 expand Show data source
MSDS Link
Download expand Show data source
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
36/38 expand Show data source
Safety Statements
26-36 expand Show data source
9-26-36/37 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
H315-H319 expand Show data source
H331-H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (GC) expand Show data source
95% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C7H6N2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05218234 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - P66009 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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