AG001Q71

158429-38-0 | Benzoic acid, 4-borono-3-methyl-, 1-methyl ester

AG001Q71

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CAS Number	158429-38-0
Catalog Number	AG001Q71(AGN-PC-0Q7H9O)
Chemical Name	Benzoic acid, 4-borono-3-methyl-, 1-methyl ester
IUPAC Name	(4-methoxycarbonyl-2-methylphenyl)boronic acid
InChI	InChI=1S/C9H11BO4/c1-6-5-7(9(11)14-2)3-4-8(6)10(12)13/h3-5,12-13H,1-2H3
InChI Key	MOBGLFACQCDFEQ-UHFFFAOYSA-N
MDL Number	MFCD08062669
Molecular Formula	C9H11BO4
Molecular Weight	193.9922
SMILES	COC(=O)c1ccc(c(c1)C)B(O)O
Synonyms	158429-38-0, (4-(Methoxycarbonyl)-2-methylphenyl)boronic acid, 4-(METHOXYCARBONYL)-2-METHYLPHENYLBORONIC ACID, AK-68096, 4-(Methoxycarbonyl)-2-methylbenzeneboronic acid, [4-(methoxycarbonyl)-2-methylphenyl]boronic acid, ACMC-209dht, SCHEMBL1458953, CTK4C9688, KS-00000OIS, DTXSID60623193, MOBGLFACQCDFEQ-UHFFFAOYSA-N, ANW-21759, FCH925132, MFCD16036117, AKOS006333903, ZINC169747536, AM90062, RTR-035829, BC001459, DS-16861, OR360222, AX8210587, ST2402390, TR-035829, 4CH-018794, CS-0030805, X0549, (4-methoxycarbonyl-2-methylphenyl)boronic acid, B-2883, I04-2647, C9H11BO4, ACN-046548, (4-(Methoxycarbonyl)-2-methylphenyl)boronicacid,

Complexity	207
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	194.075g/mol
Formal Charge	0
Heavy Atom Count	14
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	193.993g/mol
Monoisotopic Mass	194.075g/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-P305+P351+P338
UN Code

Certificate of Analysis

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