2,4,6-Trimethylbenzonitrile - CAS 2571-52-0

Catalog:	BB019018
Product Name:	2,4,6-Trimethylbenzonitrile
CAS:	2571-52-0
Synonyms:	2,4,6-trimethylbenzonitrile; 2,4,6-trimethylbenzonitrile

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Computed Properties

IUPAC Name:	2,4,6-trimethylbenzonitrile
Description:	2,4,6-Trimethylbenzonitrile (CAS# 2571-52-0) is used in preparation of nitrile by catalytic oxidation of amines.
Molecular Weight:	145.20
Molecular Formula:	C10H11N
Canonical SMILES:	CC1=CC(=C(C(=C1)C)C#N)C
InChI:	InChI=1S/C10H11N/c1-7-4-8(2)10(6-11)9(3)5-7/h4-5H,1-3H3
InChI Key:	SNIZBGQMWRHNDY-UHFFFAOYSA-N
Boiling Point:	79-80 ℃ / 2 mmHg
Density:	0.97 g/cm³
MDL:	MFCD00016378
LogP:	2.48348

Publication Number	Title	Priority Date
US-2021198393-A1	UV ACTIVE DERIVATIVES OF Pd(AcAc)2L CATALYZED POLYCYCLOOLEFIN COMPOSITIONS AS OPTICAL MATERIALS	20191230
US-2021147751-A1	Biorejuvenators	20191120
CN-112759533-A	Method for generating nitrile by catalyzing amine oxidation through nonmetal mesoporous nitrogen-doped carbon material	20191106
WO-2020249821-A1	Novel arginase inhibitors	20190614
DE-102019109443-A1	Cyandiazohydroxide and processes for their preparation	20190410

PMID	Publication Date	Title	Journal
22199474	20111201	Bis(μ(2)-η:η-2,4,6-trimethyl-benzonitrile)-bis-[(N-isopropyl-3,5-dimethyl-anilido)molybdenum(III)](Mo-Mo)	Acta crystallographica. Section E, Structure reports online
15730325	20050304	Facile and highly selective conversion of nitriles to amides via indirect acid-catalyzed hydration using TFA or AcOH-H2SO4	The Journal of organic chemistry

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GHS Hazard Statement:	H302 (97.67%): 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:	165
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	145.089149355
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	145.089149355
Rotatable Bond Count:	0
Topological Polar Surface Area:	23.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7