AG002S7C

261952-05-0 | Benzonitrile, 4-methyl-2-(trifluoromethyl)-

AG002S7C

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CAS Number	261952-05-0
Catalog Number	AG002S7C(AGN-PC-0R24CN)
Chemical Name	Benzonitrile, 4-methyl-2-(trifluoromethyl)-
IUPAC Name	4-methyl-2-(trifluoromethyl)benzonitrile
InChI	InChI=1S/C9H6F3N/c1-6-2-3-7(5-13)8(4-6)9(10,11)12/h2-4H,1H3
InChI Key	WCZWEODOIUKVHX-UHFFFAOYSA-N
MDL Number	MFCD01631596
Molecular Formula	C9H6F3N
Molecular Weight	185.1458
SMILES	N#CC1=CC=C(C)C=C1C(F)(F)F
Synonyms	4-methyl-2-(trifluoromethyl)benzonitrile, 261952-05-0, MFCD01631596, 4-methyl-2-(trifluoromethyl)benzenecarbonitrile, AC1MCQC3, SCHEMBL409108, 2-Cyano-5-methylbenzotrifluoride, CTK4F7363, DTXSID20379604, WCZWEODOIUKVHX-UHFFFAOYSA-N, 2-(Trifluoromethyl)-p-tolunitrile, 4-Cyano-3-(trifluoromethyl)toluene, KS-00003R9S, ZINC2382299, ZX-AP001332, 2286AB, BBL102994, FCH918190, PC0459, SBB090256, STL556803, AKOS005255185, PS-8502, ACM261952050, AJ-34830, AX8098742, Benzonitrile,4-methyl-2-(trifluoromethyl)-, DB-013805, RT-009758, Benzonitrile, 4-methyl-2-(trifluoromethyl)-, FT-0755010, K-6801, A818312, C9H6F3N, CID2775597,

Complexity	225
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	185.045g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	185.149g/mol
Monoisotopic Mass	185.045g/mol
Rotatable Bond Count	0
Topological Polar Surface Area	23.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H301-H311-H315-H319-H331-H335
Packing Group	Ⅲ
Precautionary statements	P261-P280-P301+P310-P305+P351+P338-P311
UN Code	UN 2810

Certificate of Analysis

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