2-Methyl-5-(trifluoromethyl)benzonitrile - CAS 261952-03-8

Catalog:	BB019187
Product Name:	2-Methyl-5-(trifluoromethyl)benzonitrile
CAS:	261952-03-8
Synonyms:	2-methyl-5-(trifluoromethyl)benzonitrile; 2-methyl-5-(trifluoromethyl)benzonitrile

Technical Data

Patents

Computed Properties

IUPAC Name:	2-methyl-5-(trifluoromethyl)benzonitrile
Description:	2-Methyl-5-(trifluoromethyl)benzonitrile (CAS# 261952-03-8) is a useful research chemical compound.
Molecular Weight:	185.15
Molecular Formula:	C9H6F3N
Canonical SMILES:	CC1=C(C=C(C=C1)C(F)(F)F)C#N
InChI:	InChI=1S/C9H6F3N/c1-6-2-3-8(9(10,11)12)4-7(6)5-13/h2-4H,1H3
InChI Key:	NKYUMNAHEJWIND-UHFFFAOYSA-N
Boiling Point:	213.7 °C at 760 mmHg
Density:	1.24 g/cm³
MDL:	MFCD01631594
LogP:	2.88548

Publication Number	Title	Priority Date
CN-112457265-A	Tetrazole derivative, preparation method thereof, pharmaceutical composition containing tetrazole derivative and application of pharmaceutical composition	20201106
WO-2021126693-A1	Gem-disubstituted piperidine melanocortin subtype-2 receptor (mc2r) antagonists and uses thereof	20191218
WO-2020210139-A1	Pyrazolesulfonamides as antitumor agents	20190410
US-10604507-B2	Melanocortin subtype-2 receptor (MC2R) antagonists and uses thereof	20180605
US-2021002254-A1	Melanocortin subtype-2 receptor (mc2r) antagonists and uses thereof	20180605

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Complexity:	225
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	185.04523368
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	185.04523368
Rotatable Bond Count:	0
Topological Polar Surface Area:	23.8
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.9