AG0001K5

1003048-71-2 | Benzenepropanoic acid, 2-bromo-5-fluoro-

AG0001K5

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CAS Number	1003048-71-2
Catalog Number	AG0001K5(AGN-PC-0WCM8V)
Chemical Name	Benzenepropanoic acid, 2-bromo-5-fluoro-
IUPAC Name	3-(2-bromo-5-fluorophenyl)propanoic acid
InChI	InChI=1S/C9H8BrFO2/c10-8-3-2-7(11)5-6(8)1-4-9(12)13/h2-3,5H,1,4H2,(H,12,13)
InChI Key	CBKSPBGBNLIACD-UHFFFAOYSA-N
MDL Number	MFCD11036290
Molecular Formula	C9H8BrFO2
Molecular Weight	247.0610
SMILES	O=C(O)CCC1=CC(F)=CC=C1Br
Synonyms	1003048-71-2, 3-(2-bromo-5-fluorophenyl)propanoic acid, 2-Bromo-5-fluorobenzenepropanoic acid, SCHEMBL12261416, CTK8D3614, DTXSID00656122, MFCD11036290, ZINC35688530, AKOS009556162, MCULE-5248031550, NE14838, QC-7908, AJ-92077, Benzenepropanoic acid, 2-bromo-5-fluoro-, ST2401804, TC-071970, CS-0059798, I01-8675, Z1816233691, ACN-052367, 3-(2-bromo-5-fluorophenyl)propanoicacid,

Complexity	187
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	245.969g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	247.063g/mol
Monoisotopic Mass	245.969g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	37.3A^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-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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