AG000IL6

1193162-21-8 | Benzoic acid, 4-bromo-2,5-difluoro-, methyl ester

AG000IL6

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CAS Number	1193162-21-8
Catalog Number	AG000IL6(AGN-PC-0WAMX6)
Chemical Name	Benzoic acid, 4-bromo-2,5-difluoro-, methyl ester
IUPAC Name	methyl 4-bromo-2,5-difluorobenzoate
InChI	InChI=1S/C8H5BrF2O2/c1-13-8(12)4-2-7(11)5(9)3-6(4)10/h2-3H,1H3
InChI Key	LDJDOESDQOIIGE-UHFFFAOYSA-N
MDL Number	MFCD23713110
Molecular Formula	C8H5BrF2O2
Molecular Weight	251.0249
SMILES	O=C(OC)C1=CC(F)=C(Br)C=C1F
Synonyms	methyl 4-bromo-2,5-difluorobenzoate, 1193162-21-8, SCHEMBL1044961, LDJDOESDQOIIGE-UHFFFAOYSA-N, KS-00000QS1, MFCD23713110, ZINC90411265, AKOS025147010, AK164351, AS-19683, CS-0061806, Y3792, Q-7980, Benzoic acid, 4-bromo-2,5-difluoro-, methyl ester, C8H5BrF2O2,

Complexity	201
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	249.944g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	251.027g/mol
Monoisotopic Mass	249.944g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	26.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.7

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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