AG00BF6Y

213598-16-4 | 4-(Propan-2-yloxy)-3-(trifluoromethyl)benzoic acid

AG00BF6Y

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CAS Number	213598-16-4
Catalog Number	AG00BF6Y(AGN-PC-03RTWY)
Chemical Name	4-(Propan-2-yloxy)-3-(trifluoromethyl)benzoic acid
IUPAC Name	4-propan-2-yloxy-3-(trifluoromethyl)benzoic acid
InChI	InChI=1S/C11H11F3O3/c1-6(2)17-9-4-3-7(10(15)16)5-8(9)11(12,13)14/h3-6H,1-2H3,(H,15,16)
InChI Key	FMRZLMJTOCTKPU-UHFFFAOYSA-N
MDL Number	MFCD12913405
Molecular Formula	C11H11F3O3
Molecular Weight	248.1984
SMILES	O=C(O)C1=CC=C(OC(C)C)C(C(F)(F)F)=C1
Synonyms	4-ISOPROPOXY-3-(TRIFLUOROMETHYL)BENZOIC ACID, 213598-16-4, AK162762, 4-Isopropoxy-3-trifluoromethylbenzoic acid, Benzoic acid, 4-(1-methylethoxy)-3-(trifluoromethyl)-, SCHEMBL403300, KS-00000SMU, DTXSID70626751, FMRZLMJTOCTKPU-UHFFFAOYSA-N, CS-D0354, MFCD12913405, ZINC71399153, AKOS006217491, DS-7910, ACM213598164, DA-08227, AX8294782, BC4482216, FT-0713948, TL80090201, 4-iso-Propyloxy-3-trifluoromethylbenzoic acid, 4-propan-2-yloxy-3-(trifluoromethyl)benzoic acid, 4-(Propan-2-yloxy)-3-(trifluoromethyl)benzoic acid, 4-[(1-methylethyl)oxy]-3-(trifluoromethyl)benzoic acid, 4-[(Propan-2-yl)oxy]-3-(trifluoromethyl)benzoic acid,

Complexity	276
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	248.066g/mol
Formal Charge	0
Heavy Atom Count	17
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	248.201g/mol
Monoisotopic Mass	248.066g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	46.5A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.1

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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