AG003CYI

887978-75-8 | 1-(4-Bromophenyl)-4-oxocyclohexanecarboxylic acid

AG003CYI

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CAS Number	887978-75-8
Catalog Number	AG003CYI(AGN-PC-02Z7KP)
Chemical Name	1-(4-Bromophenyl)-4-oxocyclohexanecarboxylic acid
IUPAC Name	1-(4-bromophenyl)-4-oxocyclohexane-1-carboxylic acid
InChI	InChI=1S/C13H13BrO3/c14-10-3-1-9(2-4-10)13(12(16)17)7-5-11(15)6-8-13/h1-4H,5-8H2,(H,16,17)
InChI Key	HLQYZWCMJDKGRW-UHFFFAOYSA-N
MDL Number	MFCD06410579
Molecular Formula	C13H13BrO3
Molecular Weight	297.1445
SMILES	OC(=O)C1(CCC(=O)CC1)C1=CC=C(Br)C=C1
Synonyms	1-(4-Bromophenyl)-4-oxocyclohexanecarboxylic Acid, 887978-75-8, SCHEMBL11097640, CTK8E1600, KS-00000CQJ, 4956AJ, KM2770, MFCD06410579, ZINC35630113, AKOS022184036, AB24651, TRA0002725, AJ-91823, AS-38308, SY015845, AX8268736, DB-024009, TC-306564, FT-0715728, 1-(4-Bromophenyl)-4-oxocyclohexanecarboxylicAcid, MFCD06410579 (95+%), 1-(4-bromophenyl)-4-oxo-Cyclohexanecarboxylic acid, C13H13BrO3, 1256633-30-3,

Complexity	309
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	296.005g/mol
Formal Charge	0
Heavy Atom Count	17
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	297.148g/mol
Monoisotopic Mass	296.005g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	54.4A^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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