4-Methoxy-3-nitrobenzeneboronic acid

CAT: 0926-CIB61467Size: 5 gDry Ice: NoHazardous: No

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CAT#:0926-CIB61467Size:5 g

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CAS Number

827614-67-5

MDL Number

MFCD03092922

Smiles

B (C1=CC (=C (C=C1) OC) [N+] (=O) [O-]) (O) O

Molecular Formula

C7H8BNO5

Molecular Weight

196.95 g/mol

Controlled

Chemical Information

4-Methoxy-3-nitrophenylboronic acid

CAS Number	827614-67-5
PubChem CID	2759600
IUPAC Name	(4-methoxy-3-nitrophenyl)boronic acid
Molecular Formula	C7H8BNO5
Molecular Weight	196.96
Topological Polar Surface Area	95.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	14
Formal Charge	0
Complexity	207

SMILES

B(C1=CC(=C(C=C1)OC)[N+](=O)[O-])(O)O

InChI

InChI=1S/C7H8BNO5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4,10-11H,1H3

InChIKey

HAQVJQNWHRUPBH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 827614-67-5

CID: 2759600

Formula: C7H8BNO5

MW: 196.96

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	196.96
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	197.0495525
Monoisotopic Mass	197.0495525
Topological Polar Surface Area	95.5 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	207
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
RQB70464-01	3-Methoxy-4-[ (methylcarbamoyl) methoxy]benzoic acid
AEA86221-01	4-Methoxy-3-methylbutanoic acid
EAA47764-01	4-Methoxy-3-phenylbenzoic acid
FM71036-01	3-Methoxy-4-acetoxybenzoic acid
FM37499-01	3-Methoxy-4-methylbenzoic acid
FM37808-01	4-Methoxy-3-nitrobenzoic acid
KJB56294-01	3-Methoxy-4-sulfamoylbenzoic acid
FM03105-01	3-Methoxy-4-nitrobenzoic acid
AFB61333-01	3-Methoxy-4-{[ (4-methoxyphenyl) carbamoyl]methoxy}benzoic acid
LJB59292-01	4-Methoxy-3,3-dimethylbutanoic acid

Catalog	Name
sc-262052A	4-Methoxy-3-nitrobenzeneboronic acid
OR59360-01	4-Methoxy-2-nitrobenzeneboronic acid
OR10572-01	4-Nitrobenzeneboronic acid
sc-262025	4-Isobutyl-3-nitrobenzeneboronic acid
PC9161-01	4-Fluoro-3-nitrobenzeneboronic acid
OR10930	4-Bromo-3-nitrobenzeneboronic acid
OR10549-01	4-Methyl-3-nitrobenzeneboronic acid
OR13107-01	4-Chloro-3-nitrobenzeneboronic acid
OR70183-01	2-Methoxy-3-nitrobenzeneboronic acid, pinacol ester
OR10571-01	3-Nitrobenzeneboronic acid