AG000I6B

1190989-09-3 | Benzoic acid, 4-borono-2,6-difluoro-, 1-methyl ester

AG000I6B

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CAS Number	1190989-09-3
Catalog Number	AG000I6B(AGN-PC-0WBRZJ)
Chemical Name	Benzoic acid, 4-borono-2,6-difluoro-, 1-methyl ester
IUPAC Name	(3,5-difluoro-4-methoxycarbonylphenyl)boronic acid
InChI	InChI=1S/C8H7BF2O4/c1-15-8(12)7-5(10)2-4(9(13)14)3-6(7)11/h2-3,13-14H,1H3
InChI Key	DFSQCSAZKURRRE-UHFFFAOYSA-N
MDL Number	MFCD16295262
Molecular Formula	C8H7BF2O4
Molecular Weight	215.9466
SMILES	O=C(C1=C(F)C=C(B(O)O)C=C1F)OC
Synonyms	1190989-09-3, (3,5-Difluoro-4-(methoxycarbonyl)phenyl)boronic acid, 3,5-Difluoro-4-methoxycarbonylphenylboronic acid, 3,5-Difluoro-4-(methoxycarbonyl)phenylboronic acid, SCHEMBL1330758, DFSQCSAZKURRRE-UHFFFAOYSA-N, MFCD16295262, AKOS016016052, ZINC169748184, AM86379, BC001592, ST24034223, Y3787, Q-7962, 3,5-difluoro-4-methoxycarbonyl phenylboronic acid, Benzoic acid, 4-borono-2,6-difluoro-, 1-methyl ester, C8H7BF2O4,

Complexity	227
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	216.041g/mol
Formal Charge	0
Heavy Atom Count	15
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	215.947g/mol
Monoisotopic Mass	216.041g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	66.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

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