AG003MUY

886502-61-0 | 5-Methyl-2-(trifluoromethyl)benzonitrile

AG003MUY

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CAS Number	886502-61-0
Catalog Number	AG003MUY(AGN-PC-0WANQ0)
Chemical Name	5-Methyl-2-(trifluoromethyl)benzonitrile
IUPAC Name	5-methyl-2-(trifluoromethyl)benzonitrile
InChI	InChI=1S/C9H6F3N/c1-6-2-3-8(9(10,11)12)7(4-6)5-13/h2-4H,1H3
InChI Key	WLMSAHJSXOSVNE-UHFFFAOYSA-N
MDL Number	MFCD06660290
Molecular Formula	C9H6F3N
Molecular Weight	185.1458
SMILES	N#CC1=CC(C)=CC=C1C(F)(F)F
Synonyms	5-Methyl-2-(trifluoromethyl)benzonitrile, 886502-61-0, MFCD06660290, SCHEMBL12326829, CTK7C7135, DTXSID10590664, WLMSAHJSXOSVNE-UHFFFAOYSA-N, ACT01108, JRD-1904, KS-000011JG, ANW-46562, SBB090258, ZINC12359191, AKOS005255553, AS05874, CM13140, FCH1121564, JS-4473, 2-CYANO-4-METHYLBENZOTRIFLUORIDE, AJ-61409, PC302895, 3-CYANO-4-(TRIFLUOROMETHYL)TOLUENE, AX8226650, RT-010366, FT-0714649, ST24024145, W9154, 5-methyl-2-(trifluoromethyl)benzenecarbonitrile, C9H6F3N,

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-H335
Packing Group	Ⅲ
Precautionary statements	P233-P260-P261-P264-P270-P271-P280-P301+P310-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P322-P330-P332+P313-P337+P313-P340-P361-P362-P363-P403-P403+P233-P405-P501
Signal Words	danger
UN Code	UN 3276

Certificate of Analysis

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