AG006NKC

913835-87-7 | Methyl 3-borono-5-bromobenzoate

AG006NKC

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CAS Number	913835-87-7
Catalog Number	AG006NKC(AGN-PC-0VS7DP)
Chemical Name	Methyl 3-borono-5-bromobenzoate
IUPAC Name	(3-bromo-5-methoxycarbonylphenyl)boronic acid
InChI	InChI=1S/C8H8BBrO4/c1-14-8(11)5-2-6(9(12)13)4-7(10)3-5/h2-4,12-13H,1H3
InChI Key	CJSWOALHLRQFNX-UHFFFAOYSA-N
MDL Number	MFCD08689544
Molecular Formula	C8H8BBrO4
Molecular Weight	258.8617
SMILES	O=C(C1=CC(Br)=CC(B(O)O)=C1)OC
Synonyms	913835-87-7, (3-Bromo-5-(methoxycarbonyl)phenyl)boronic acid, Methyl 3-borono-5-bromobenzoate, 3-Bromo-5-(methoxycarbonyl)benzeneboronic acid, 3-bromo-5-(methoxycarbonyl)phenylboronic acid, [3-Bromo-5-(methoxycarbonyl)phenyl]boronic acid, ACMC-209ra9, CTK5G9459, DTXSID40657173, ZX-AT010120, ANW-39631, MFCD08689544, OR3434, AKOS015833641, ZINC169745720, AB48266, FCH1389494, RTR-028680, BC001688, AX8217956, TR-028680, FT-0687815, ST24020366, Z1083, B-4095, I01-10603, 3-BORONO-5-BROMO-BENZOIC ACID, 1-METHYL ESTER, BENZOIC ACID, 3-BORONO-5-BROMO-, 1-METHYL ESTER, C8H8BBrO4, ACN-042592, (3-Bromo-5-(methoxycarbonyl)phenyl)boronicacid,

Complexity	212
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	257.97g/mol
Formal Charge	0
Heavy Atom Count	14
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	258.862g/mol
Monoisotopic Mass	257.97g/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	H315-H319-H335
Packing Group
Precautionary statements	P261-P280a-P304+P340-P305+P351+P338-P405-P501a
UN Code

Certificate of Analysis

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