AG000S14

1261814-91-8 | Benzenepropanoic acid, 3-bromo-2-fluoro-

AG000S14

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CAS Number	1261814-91-8
Catalog Number	AG000S14(AGN-PC-0WNLR7)
Chemical Name	Benzenepropanoic acid, 3-bromo-2-fluoro-
IUPAC Name	3-(3-bromo-2-fluorophenyl)propanoic acid
InChI	InChI=1S/C9H8BrFO2/c10-7-3-1-2-6(9(7)11)4-5-8(12)13/h1-3H,4-5H2,(H,12,13)
InChI Key	QUTHCORUZVGKKY-UHFFFAOYSA-N
MDL Number	MFCD18391365
Molecular Formula	C9H8BrFO2
Molecular Weight	247.0610
SMILES	O=C(O)CCC1=CC=CC(Br)=C1F
Synonyms	3-(3-Bromo-2-fluorophenyl)propanoic acid, 1261814-91-8, SCHEMBL17605121, KS-00000IGU, DTXSID60729503, QUTHCORUZVGKKY-UHFFFAOYSA-N, CS-D0128, MFCD18391365, ZINC75902147, AKOS016011586, Benzenepropanoic acid, 3-bromo-2-fluoro-, AB0065901, AJ-122086, 4CH-009298, ST24028283, Z4053, M-8776, C9H8BrFO2, 3-(3-Bromo-2-fluorophenyl)propanoicacid, (3-BROMO-2-FLUORO-PHENYL)-ACETIC 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	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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