AG003M63

33282-10-9 | 5-(4-Isopropylphenyl)isoxazole-3-carboxylic Acid

AG003M63

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CAS Number	33282-10-9
Catalog Number	AG003M63(AGN-PC-04FWHU)
Chemical Name	5-(4-Isopropylphenyl)isoxazole-3-carboxylic Acid
IUPAC Name	5-(4-propan-2-ylphenyl)-1,2-oxazole-3-carboxylic acid
InChI	InChI=1S/C13H13NO3/c1-8(2)9-3-5-10(6-4-9)12-7-11(13(15)16)14-17-12/h3-8H,1-2H3,(H,15,16)
InChI Key	UERITGBANMVLAF-UHFFFAOYSA-N
MDL Number	MFCD07377124
Molecular Formula	C13H13NO3
Molecular Weight	231.2472
SMILES	CC(C1=CC=C(C2ON=C(C(O)=O)C=2)C=C1)C
Synonyms	5-(4-Isopropylphenyl)isoxazole-3-carboxylic Acid, 33282-10-9, KS-00000DKG, DTXSID10640597, 5-[4-(1-METHYLETHYL)PHENYL]-3-ISOXAZOLECARBOXYLIC ACID, 6265AJ, MFCD07377124, ZINC11801651, AKOS002657843, TRA0015789, AS-32435, DA-18201, SY015167, BC4716190, FT-0705573, Z-3580, 5-(4-Isopropylphenyl)isoxazole-3-carboxylicAcid, MFCD07377124 (97+%), 5-(4-propan-2-ylphenyl)-1,2-oxazole-3-carboxylic acid, 5-[4-(Propan-2-yl)phenyl]-1,2-oxazole-3-carboxylic acid, C13H13NO3,

Complexity	272
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	231.09g/mol
Formal Charge	0
Heavy Atom Count	17
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	231.251g/mol
Monoisotopic Mass	231.09g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	63.3A^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-P280-P301+P312-P302+P352-P305+P351+P338
UN Code

Certificate of Analysis

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