AG00FAR8

65813-55-0 | (2RS)-2-(4-ISOBUTYRYLPHENYL)PROPANOIC ACID

AG00FAR8

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CAS Number	65813-55-0
Catalog Number	AG00FAR8(AGN-PC-00ACBI)
Chemical Name	(2RS)-2-(4-ISOBUTYRYLPHENYL)PROPANOIC ACID
IUPAC Name	2-[4-(2-methylpropanoyl)phenyl]propanoic acid
InChI	InChI=1S/C13H16O3/c1-8(2)12(14)11-6-4-10(5-7-11)9(3)13(15)16/h4-9H,1-3H3,(H,15,16)
InChI Key	RCINGEKPKJQCMO-UHFFFAOYSA-N
MDL Number	MFCD08275584
Molecular Formula	C13H16O3
Molecular Weight	220.2643
SMILES	O=C(O)C(C)C1=CC=C(C(C(C)C)=O)C=C1
Synonyms	65813-55-0, 1-Oxo Ibuprofen, Ibuprofen Impurity J, 2-[4-(2-methylpropanoyl)phenyl]propanoic Acid, 2-(4-Isobutyrylphenyl)propionic Acid, 2-(4-Isobutyrylphenyl)propanoic acid, Benzeneacetic acid, a-methyl-4-(2-methyl-1-oxopropyl)-, Ibuprofen specified impurity J [EP], (2RS)-2-(4-ISOBUTYRYLPHENYL)PROPANOIC ACID, (+/-)-2-(4-(2-Methylpropanoyl)phenyl)propanoic acid, (2RS)-2-(4-(2-Methylpropanoyl)phenyl)propanoic acid, SCHEMBL2940523, CTK5C3142, Benzeneacetic acid, alpha-methyl-4-(2-methyl-1-oxopropyl)-, AKOS000280390, AKOS023901642, alpha-Methyl-4-isobutyrylbenzeneacetic acid, FT-0673433, W-203436, (2RS)-2-[4-(2-Methyl-propanoyl)phenyl]propanoic Acid, (2RS)-2-[4-(2-Methylpropanoyl)phenyl] propanoic acid, Z2028214377, (2RS)-2-(4-Isobutyrylphenyl)propionic acid, pharmaceutical impurity standard, Ibuprofen Related Compound J, United States Pharmacopeia (USP) Reference Standard, (2-(4-Isobutyrylphenyl)propanoic acid)(Ibuprofen Related Compound J)(Ibuprofen Impurity J), Pharmaceutical Secondary Standard; Certified Reference Material, UNII-0L2ZBN7PVB, 0L2ZBN7PVB, 2-(4'-isobutyrylphenyl)propionic acid, CID11499530, |A-Methyl-4-(2-methyl-1-oxopropyl)benzeneacetic Acid,

Complexity	262
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	220.11g/mol
Formal Charge	0
Heavy Atom Count	16
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	220.268g/mol
Monoisotopic Mass	220.11g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	54.4A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0
XLogP3	2.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	\N
Hazard statements	H302
Packing Group	\N
Precautionary statements	P301+P312+P330
UN Code	\N

Certificate of Analysis

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