2,6-Dimethylisonicotinonitrile - CAS 39965-81-6

Catalog:	BB024224
Product Name:	2,6-Dimethylisonicotinonitrile
CAS:	39965-81-6
Synonyms:	2,6-dimethylpyridine-4-carbonitrile

Technical Data

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Computed Properties

IUPAC Name:	2,6-dimethylpyridine-4-carbonitrile
Description:	2,6-Dimethylisonicotinonitrile (CAS# 39965-81-6) is used in the synthetic preparation of 2-ethylthioisonicotinamide.
Molecular Weight:	132.16
Molecular Formula:	C8H8N2
Canonical SMILES:	CC1=CC(=CC(=N1)C)C#N
InChI:	InChI=1S/C8H8N2/c1-6-3-8(5-9)4-7(2)10-6/h3-4H,1-2H3
InChI Key:	TXBLTSMCEXEFMI-UHFFFAOYSA-N
Boiling Point:	229.2 °C at 760 mmHg
Density:	1.05 g/cm³
Appearance:	Yellow solid
LogP:	1.57008

Publication Number	Title	Priority Date
CN-112390755-A	Method for heteroarylation of amine	20190813
WO-2020243047-A1	Controlled heat delivery compositions	20190524
US-2020390889-A1	Remotely triggered therapy	20190221
WO-2020172618-A2	Remotely triggered therapy	20190221
WO-2019193342-A1	Compounds and their use as pde4 activators	20180404

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	146
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	132.068748264
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	132.068748264
Rotatable Bond Count:	0
Topological Polar Surface Area:	36.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4