Syn-3-Nitrobenzaldoxime

CAT: 0127-OR1077654Size: 25 gDry Ice: NoHazardous: No

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CAT#:0127-OR1077654Size:25 g

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CAS Number

3717-29-1

MDL Number

MFCD00007275

Purity

>98.0%

Smiles

C1=CC (=CC (=C1) [N+] (=O) [O-]) C=NO

Chemical Information

Benzaldehyde, 3-nitro-, oxime

CAS Number	3717-29-1
PubChem CID	5354053
IUPAC Name	(NE)-N-[(3-nitrophenyl)methylidene]hydroxylamine
Molecular Formula	C7H6N2O3
Molecular Weight	166.13
XLogP	1.7
Topological Polar Surface Area	78.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	12
Formal Charge	0
Complexity	188

SMILES

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

InChI

InChI=1S/C7H6N2O3/c10-8-5-6-2-1-3-7(4-6)9(11)12/h1-5,10H/b8-5+

InChIKey

GQMMRLBWXCGBEV-VMPITWQZSA-N

Chemical Structure

2D Structure

CAS: 3717-29-1

CID: 5354053

Formula: C7H6N2O3

MW: 166.13

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	166.13
XLogP3	1.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	166.03784206
Monoisotopic Mass	166.03784206
Topological Polar Surface Area	78.4 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	188
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR1079256-01	Syn-4-Nitrobenzaldoxime [Deprotecting Agent]
OR1079224-01	Syn-2-Nitrobenzaldoxime [Deprotecting Agent]
OR1028603-01	3-Nitrobenzaldoxime
OR2456-01	4-Nitrobenzaldoxime
OR1026774-01	2-Nitrobenzaldoxime
BUP15887-01	Syn-Ake acetate
OR24107-01	Syn-Pyridine-2-aldoxime
OR1005043-01	Tert-Butyl (8-syn) -3-azabicyclo[3.2.1]oct-8-ylcarbamate
OR1036348-01	1,1-Dimethylethyl (8-syn) -8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxylate
PC8486-01	4- (2,4-Difluorophenoxy) -3-nitrobenzamidoxime

Catalog	Name
DAA71729	Syn-3-Nitrobenzaldoxime
sc-487587	Syn-4-Nitrobenzaldoxime
RG-A260719-01	Syn-4-Nitrobenzaldoxime [Deprotecting Agent]
T83350-01	3-Nitrobenzaldoxime
sc-275079	2-Nitrobenzaldoxime
FC152750-01	Alpha-Chloro-2-nitrobenzaldoxime
sc-515027	Gl Syn (E-3)
YP-W70292-01	Monkey α-SYN (α-SYN) ELISA Kit
YP-W80327-01	Porcine β-SYN (β-SYN) ELISA Kit
sc-515027 P	Gl Syn (E-3) P