AG000SE7

1262396-04-2 | Benzoic acid, 2-bromo-4-fluoro-6-methyl-, methyl ester

AG000SE7

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CAS Number	1262396-04-2
Catalog Number	AG000SE7(AGN-PC-0WD6XP)
Chemical Name	Benzoic acid, 2-bromo-4-fluoro-6-methyl-, methyl ester
IUPAC Name	methyl 2-bromo-4-fluoro-6-methylbenzoate
InChI	InChI=1S/C9H8BrFO2/c1-5-3-6(11)4-7(10)8(5)9(12)13-2/h3-4H,1-2H3
InChI Key	AJLWZNNKJCBLHC-UHFFFAOYSA-N
MDL Number	MFCD28053775
Molecular Formula	C9H8BrFO2
Molecular Weight	247.0610
SMILES	O=C(OC)C1=C(C)C=C(F)C=C1Br
Synonyms	methyl 2-bromo-4-fluoro-6-methylbenzoate, 1262396-04-2, SCHEMBL1872743, KS-00000SVH, AJLWZNNKJCBLHC-UHFFFAOYSA-N, MFCD28053775, ZINC98213421, AKOS025286045, DS-9442, AK167226, CS-0061258, 2-bromo-4-fluoro-6-methyl-benzoic acid methyl ester, Benzoic acid, 2-bromo-4-fluoro-6-methyl-, methyl ester, METHYL 4-BROMO-2-FLUORO-6-METHYLBENZOATE, 1427409-40-2,

Complexity	198
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	0
Isotope Atom Count	0
Molecular Weight	247.063g/mol
Monoisotopic Mass	245.969g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	26.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.9

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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