AG00I5MT

30098-34-1 | 4-(4-Bromo-2,5-dimethylphenyl)-4-oxobutanoic acid

AG00I5MT

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CAS Number	30098-34-1
Catalog Number	AG00I5MT(AGN-PC-0WD5C8)
Chemical Name	4-(4-Bromo-2,5-dimethylphenyl)-4-oxobutanoic acid
IUPAC Name	4-(4-bromo-2,5-dimethylphenyl)-4-oxobutanoic acid
InChI	InChI=1S/C12H13BrO3/c1-7-6-10(13)8(2)5-9(7)11(14)3-4-12(15)16/h5-6H,3-4H2,1-2H3,(H,15,16)
InChI Key	LLRQYYLOSBQVAO-UHFFFAOYSA-N
MDL Number	MFCD19671254
Molecular Formula	C12H13BrO3
Molecular Weight	285.1338
SMILES	O=C(O)CCC(C1=CC(C)=C(Br)C=C1C)=O
Synonyms	4-(4-Bromo-2,5-dimethylphenyl)-4-oxobutanoic acid, 30098-34-1, SCHEMBL6565291, MFCD19671254, ZINC70021107, AKOS013504563, DS-8903, KS-00000S68, AK148464, AJ-117278, AX8285810, 4-(4-bromo-2,5-dimethyl-phenyl)4-oxo-butanoic acid,

Complexity	277
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	284.005g/mol
Formal Charge	0
Heavy Atom Count	16
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	285.137g/mol
Monoisotopic Mass	284.005g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	54.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.5

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

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