AG000TSB

129931-47-1 | Benzonitrile, 3-chloro-2-fluoro-5-(trifluoromethyl)-

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CAS Number	129931-47-1
Catalog Number	AG000TSB(AGN-PC-02JW57)
Chemical Name	Benzonitrile, 3-chloro-2-fluoro-5-(trifluoromethyl)-
IUPAC Name	3-chloro-2-fluoro-5-(trifluoromethyl)benzonitrile
InChI	InChI=1S/C8H2ClF4N/c9-6-2-5(8(11,12)13)1-4(3-14)7(6)10/h1-2H
InChI Key	XRFKGJGJYKZNMH-UHFFFAOYSA-N
MDL Number	MFCD09999623
Molecular Formula	C8H2ClF4N
Molecular Weight	223.5548
SMILES	N#CC1=CC(C(F)(F)F)=CC(Cl)=C1F
Synonyms	129931-47-1, 3-CHLORO-2-FLUORO-5-(TRIFLUOROMETHYL)BENZONITRILE, 3-CHLORO-2-FLUORO-5-TRIFLUOROMETHYLBENZONITRILE, Benzonitrile, 3-chloro-2-fluoro-5-(trifluoromethyl)-, AK136420, ACMC-20mtfi, 2-fluoro-3-chloro-5-trifluoromethylbenzonitrile, SCHEMBL9465161, CTK0C1397, DTXSID70599774, XRFKGJGJYKZNMH-UHFFFAOYSA-N, CL8164, MFCD09999623, ZINC91692981, AKOS022171803, DS-5519, FCH1325058, SC-42974, AJ-131936, AX8257988, ST24042008, 3-chloro-4-fluoro-5-cyano-trifluoromethylbenzene, 3-chloro-2-fluoro-5-(trifluoromethyl) benzonitrile,

Complexity	256
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	222.981g/mol
Formal Charge	0
Heavy Atom Count	14
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	223.555g/mol
Monoisotopic Mass	222.981g/mol
Rotatable Bond Count	0
Topological Polar Surface Area	23.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

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