AG000SWL

126541-82-0 | Benzoic acid, 3-amino-4-(trifluoromethyl)-, methyl ester

AG000SWL

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CAS Number	126541-82-0
Catalog Number	AG000SWL(AGN-PC-003SAN)
Chemical Name	Benzoic acid, 3-amino-4-(trifluoromethyl)-, methyl ester
IUPAC Name	methyl 3-amino-4-(trifluoromethyl)benzoate
InChI	InChI=1S/C9H8F3NO2/c1-15-8(14)5-2-3-6(7(13)4-5)9(10,11)12/h2-4H,13H2,1H3
InChI Key	GESWYDYJQMSAOJ-UHFFFAOYSA-N
MDL Number	MFCD14697987
Molecular Formula	C9H8F3NO2
Molecular Weight	219.1605
SMILES	O=C(OC)C1=CC=C(C(F)(F)F)C(N)=C1
Synonyms	Methyl 3-amino-4-(trifluoromethyl)benzoate, 126541-82-0, AK136274, SCHEMBL1811282, DTXSID40568331, GESWYDYJQMSAOJ-UHFFFAOYSA-N, MFCD14697987, ZINC34468993, AKOS022171873, DS-5368, AJ-88749, AX8257842, CS-0044917, FT-0713102, ST24047786, 3-Amino-4-trifluoromethyl-benzoic Acid Methyl Ester, Benzoic acid, 3-amino-4-(trifluoromethyl)-, methyl ester, 3-amino-4-(trifluoromethyl)benzoic acid,

Complexity	242
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	219.051g/mol
Formal Charge	0
Heavy Atom Count	15
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	219.163g/mol
Monoisotopic Mass	219.051g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	52.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2

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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