AG000JOB

1228829-54-6 | Boronic acid, B-(2-methyl-4-nitrophenyl)-

AG000JOB

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CAS Number	1228829-54-6
Catalog Number	AG000JOB(AGN-PC-0WA6YF)
Chemical Name	Boronic acid, B-(2-methyl-4-nitrophenyl)-
IUPAC Name	(2-methyl-4-nitrophenyl)boronic acid
InChI	InChI=1S/C7H8BNO4/c1-5-4-6(9(12)13)2-3-7(5)8(10)11/h2-4,10-11H,1H3
InChI Key	MTRNMFMWHXCMFQ-UHFFFAOYSA-N
MDL Number	MFCD18383626
Molecular Formula	C7H8BNO4
Molecular Weight	180.9537
SMILES	OB(C1=CC=C([N+]([O-])=O)C=C1C)O
Synonyms	2-Methyl-4-nitrophenylboronic acid, 1228829-54-6, (2-methyl-4-nitrophenyl)boronic acid, ACMC-209an3, CTK8A9529, DTXSID10742681, ANW-18061, MFCD18383626, AKOS025293830, ZINC169978199, FCH1190957, CS-12722, OR361455, SC-87868, SY223876, TC-106806, Boronic acid, B-(2-methyl-4-nitrophenyl)-, Z8677, MFCD18383626 (97%), B-9103, C7H8BNO4,

Complexity	193
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	181.055g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	180.954g/mol
Monoisotopic Mass	181.055g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	86.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P280-P301+P312-P302+P352-P305+P351+P338
UN Code

Certificate of Analysis

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