o-Tolyloxyacetonitrile - CAS 50635-21-7

Catalog:	BB027154
Product Name:	o-Tolyloxyacetonitrile
CAS:	50635-21-7
Synonyms:	2-(2-methylphenoxy)acetonitrile; 2-(2-methylphenoxy)acetonitrile

Technical Data

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Computed Properties

IUPAC Name:	2-(2-methylphenoxy)acetonitrile
Description:	o-Tolyloxyacetonitrile (CAS# 50635-21-7) is a useful research chemical.
Molecular Weight:	147.17
Molecular Formula:	C9H9NO
Canonical SMILES:	CC1=CC=CC=C1OCC#N
InChI:	InChI=1S/C9H9NO/c1-8-4-2-3-5-9(8)11-7-6-10/h2-5H,7H2,1H3
InChI Key:	PLUADOZOKWWDIF-UHFFFAOYSA-N
MDL:	MFCD00184705
LogP:	1.89738

Publication Number	Title	Priority Date
US-2017166582-A1	Pyrazole acc inhibitors and uses thereof	20151125
US-2017166583-A1	Ester acc inhibitors and uses thereof	20151125
US-2017166584-A1	Triazole acc inhibitors and uses thereof	20151125
US-2013071415-A1	Heterocyclic Compounds as Janus Kinase Inhibitors	20100528
US-2012149662-A1	Heterocyclic Compounds as Janus Kinase Inhibitors	20090827

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P280, P301+P312, P305+P351+P338, P330, P337+P313, and P501
Signal Word:	Warning

Complexity:	158
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	147.068413911
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	147.068413911
Rotatable Bond Count:	2
Topological Polar Surface Area:	33 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2