AG00ID1Z

79538-28-6 | Methyl 2,4,6-trifluorobenzoate

AG00ID1Z

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CAS Number	79538-28-6
Catalog Number	AG00ID1Z(AGN-PC-0WCXZG)
Chemical Name	Methyl 2,4,6-trifluorobenzoate
IUPAC Name	methyl 2,4,6-trifluorobenzoate
InChI	InChI=1S/C8H5F3O2/c1-13-8(12)7-5(10)2-4(9)3-6(7)11/h2-3H,1H3
InChI Key	RDAIRQLEVUNMTA-UHFFFAOYSA-N
MDL Number	MFCD01090991
Molecular Formula	C8H5F3O2
Molecular Weight	190.1193
SMILES	O=C(OC)C1=C(F)C=C(F)C=C1F
Synonyms	Methyl 2,4,6-trifluorobenzoate, 79538-28-6, 2,4,6-trifluorobenzoic acid methyl ester, SCHEMBL1110779, DTXSID70513571, RDAIRQLEVUNMTA-UHFFFAOYSA-N, MFCD01090991, ZINC36533218, AKOS006275574, 2,4,6-Trifluoro-benzoic acid methyl ester, TL80090324, Benzoic acid, 2,4,6-trifluoro-, methyl ester,

Complexity	186
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	190.024g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	190.121g/mol
Monoisotopic Mass	190.024g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	26.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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