AG000X2S

127425-80-3 | Benzenepropanoic acid, 4-bromo-3-fluoro-

AG000X2S

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CAS Number	127425-80-3
Catalog Number	AG000X2S(AGN-PC-0A4ORB)
Chemical Name	Benzenepropanoic acid, 4-bromo-3-fluoro-
IUPAC Name	3-(4-bromo-3-fluorophenyl)propanoic acid
InChI	InChI=1S/C9H8BrFO2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5H,2,4H2,(H,12,13)
InChI Key	QOMIQOAKYSTKEF-UHFFFAOYSA-N
MDL Number	MFCD18391366
Molecular Formula	C9H8BrFO2
Molecular Weight	247.0610
SMILES	O=C(O)CCC1=CC=C(Br)C(F)=C1
Synonyms	3-(4-bromo-3-fluorophenyl)propanoic acid, 127425-80-3, 3-(4-Bromo-3-fluoro-phenyl)-propionic acid, SCHEMBL9247568, KS-00000TV9, MFCD18391366, ZINC84567019, AK548708, Benzenepropanoic acid, 4-bromo-3-fluoro-, DS-19458, CS-0059887, 3-(4'-bromo-3'-fluorophenyl)propionic acid,

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	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number