3-Methylpicolinonitrile - CAS 20970-75-6

Name: 3-Methylpicolinonitrile
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB016472
Product Name:	3-Methylpicolinonitrile
CAS:	20970-75-6
Synonyms:	3-methylpyridine-2-carbonitrile

Technical Data

IUPAC Name:	3-methylpyridine-2-carbonitrile
Description:	3-Methylpicolinonitrile (CAS# 20970-75-6) is a useful chemical reagent. It has been used in the synthesis of, triazolo[1,5-c]pyrimidines as potential antiasthma agents; s-tetrazine derivatives as anti-tumor agents.
Molecular Weight:	118.14
Molecular Formula:	C7H6N2
Canonical SMILES:	CC1=C(N=CC=C1)C#N
InChI:	InChI=1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3
InChI Key:	WBXZCDIZXWDPBL-UHFFFAOYSA-N
Boiling Point:	141 °C / 38 mmHg
Melting Point:	83-87 °C
Purity:	95 %
Density:	1.08 g/cm³
Appearance:	Light beige crystalline powder
Storage:	Store in a cool, dry place. Store in a tightly closed container.
MDL:	MFCD00190585
LogP:	1.26168

GHS Hazard Statement:	H302 (12.28%): 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

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Complexity:	133
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	118.053098200
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	118.053098200
Rotatable Bond Count:	0
Topological Polar Surface Area:	36.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3