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Product No: CK7040

3-Pyridineacetonitrile, >98.0%

Name: 3-Pyridineacetonitrile
Brand: Chempure

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CAS Number

6443-85-2

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About this item

IUPAC name	2-pyridin-3-ylacetonitrile
canonical smiles	C1=CC(=CN=C1)CC#N
inchi	InChI=1S/C7H6N2/c8-4-3-7-2-1-5-9-6-7/h1-2,5-6H,3H2
inchi key	OIPHWUPMXHQWLR-UHFFFAOYSA-N
molecular formula	C7H6N2
synonyms	6443-85-2 3-Pyridylacetonitrile 3-Pyridineacetonitrile 2-(pyridin-3-yl)acetonitrile Pyridine-3-acetonitrile

Computed Properties

Molecular Weight:	118.14 g/mol
XLogP3:	0.5
Hydrogen Bond Donor Count:	0
Hydrogen Bond Acceptor Count:	2
Rotatable Bond Count:	1
Exact Mass:	118.053098200 g/mol
Monoisotopic Mass:	118.053098200 g/mol
Topological Polar Surface Area:	36.7 Å²
Heavy Atom Count:	9
Formal Charge:	0
Complexity:	122
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

Related Compounds

Cotinine

beta-PICOLINE

4-Vinylcyclohexene dioxide

Picoline, gamma

3-Pyridinemethanol

Phenyl Isothiocyanate

Phenylacetaldehyde

3-Phenylpropanal

Phenylacetonitrile

3-Pyridinecarboxaldehyde

p-Tolyl acetate

4-Vinylpyridine

Methyl nicotinate

Myosmine

Phenyl acetate

hazard signal	Warning
hazard classes and categories	Acute Tox. 4 (11.11%) Skin Irrit. 2 (100%) Eye Irrit. 2A (100%) STOT SE 3 (11.11%)
precautionary statement codes	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
hazard statements	H302 (11.11%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (11.11%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (11.11%): Harmful if inhaled [Warning Acute toxicity, inhalation] H335 (11.11%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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About this item

Documentation

Certificate of Analysis

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*This document is like a lab demo—an example Certificate of Analysis (COA) that showcases what a COA looks like but may not match the latest batch in all its glory. Think of it as a chemistry experiment: close, but not quite the final reaction!

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About this item

IUPAC name	2-pyridin-3-ylacetonitrile
canonical smiles	C1=CC(=CN=C1)CC#N
inchi	InChI=1S/C7H6N2/c8-4-3-7-2-1-5-9-6-7/h1-2,5-6H,3H2
inchi key	OIPHWUPMXHQWLR-UHFFFAOYSA-N
molecular formula	C7H6N2
synonyms	6443-85-2 3-Pyridylacetonitrile 3-Pyridineacetonitrile 2-(pyridin-3-yl)acetonitrile Pyridine-3-acetonitrile

Computed Properties

Molecular Weight:	118.14 g/mol
XLogP3:	0.5
Hydrogen Bond Donor Count:	0
Hydrogen Bond Acceptor Count:	2
Rotatable Bond Count:	1
Exact Mass:	118.053098200 g/mol
Monoisotopic Mass:	118.053098200 g/mol
Topological Polar Surface Area:	36.7 Å²
Heavy Atom Count:	9
Formal Charge:	0
Complexity:	122
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

Related Compounds

Cotinine

beta-PICOLINE

4-Vinylcyclohexene dioxide

Picoline, gamma

3-Pyridinemethanol

Phenyl Isothiocyanate

Phenylacetaldehyde

3-Phenylpropanal

Phenylacetonitrile

3-Pyridinecarboxaldehyde

p-Tolyl acetate

4-Vinylpyridine

Methyl nicotinate

Myosmine

Phenyl acetate

hazard signal	Warning
hazard classes and categories	Acute Tox. 4 (11.11%) Skin Irrit. 2 (100%) Eye Irrit. 2A (100%) STOT SE 3 (11.11%)
precautionary statement codes	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
hazard statements	H302 (11.11%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (11.11%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (11.11%): Harmful if inhaled [Warning Acute toxicity, inhalation] H335 (11.11%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Product No: CK7040

3-Pyridineacetonitrile, >98.0%

Product No: CK7040

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

About this item

Documentation

Certificate of Analysis

Require a Sample Certificate of Analysis (COA) ?

Reviews

Product No: CK7040

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

Require a Sample Certificate of Analysis (COA) ?