AG0078V7

112811-63-9 | 2,4,5-Trifluoro-3-methoxybenzonitrile

AG0078V7

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CAS Number	112811-63-9
Catalog Number	AG0078V7(AGN-PC-000E3N)
Chemical Name	2,4,5-Trifluoro-3-methoxybenzonitrile
IUPAC Name	2,4,5-trifluoro-3-methoxybenzonitrile
InChI	InChI=1S/C8H4F3NO/c1-13-8-6(10)4(3-12)2-5(9)7(8)11/h2H,1H3
InChI Key	JFKKSZAQWUIHBF-UHFFFAOYSA-N
MDL Number	MFCD04115323
Molecular Formula	C8H4F3NO
Molecular Weight	187.1187
SMILES	N#CC1=CC(F)=C(F)C(OC)=C1F
Synonyms	112811-63-9, 3-Methoxy-2,4,5-trifluorobenzonitrile, 2,4,5-trifluoro-3-methoxybenzonitrile, 2,4,5-trifluoro-3-methoxy-benzonitrile, Benzonitrile,2,4,5-trifluoro-3-methoxy-, ACMC-20e454, SCHEMBL3335266, CTK4A7980, DTXSID60555849, JFKKSZAQWUIHBF-UHFFFAOYSA-N, ZINC2527482, FCH921020, MFCD04115323, AKOS005064037, AJ-38057, AS-37455, AB0031278, AX8010833, Benzonitrile, 2,4,5-trifluoro-3-methoxy-, RT-008788, X4297, X-3408, I14-34201, C8H4F3NO, 2,3-Difluoro-5-methylanisole, 3-methoxy-2,4,5-trifluoromethylbenzonitrile, A13307,

Complexity	227
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	187.024g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	187.121g/mol
Monoisotopic Mass	187.024g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	33A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H302+H312-H315-H319-H331-H335
Packing Group	Ⅲ
Precautionary statements	P261-P280-P305+P351+P338-P311
UN Code	UN 3276

Certificate of Analysis

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