Piperonal oxime

CAT: 0926-FP69990-02Size: 50 gDry Ice: NoHazardous: No

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CAT#:0926-FP69990-02Size:50 g

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CAS Number

2089-36-3

MDL Number

MFCD00016905

Smiles

C1OC2=C (O1) C=C (C=C2) /C=N/O

Molecular Formula

C8H7NO3

Molecular Weight

165.15 g/mol

Controlled

Chemical Information

1,3-Benzodioxole-5-carboxaldehyde, oxime

CAS Number	2089-36-3
PubChem CID	6861467
IUPAC Name	(NE)-N-(1,3-benzodioxol-5-ylmethylidene)hydroxylamine
Molecular Formula	C8H7NO3
Molecular Weight	165.15
XLogP	1.3
Topological Polar Surface Area	51.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	12
Formal Charge	0
Complexity	183

SMILES

C1OC2=C(O1)C=C(C=C2)/C=N/O

InChI

InChI=1S/C8H7NO3/c10-9-4-6-1-2-7-8(3-6)12-5-11-7/h1-4,10H,5H2/b9-4+

InChIKey

VDAJDWUTRXNYMU-RUDMXATFSA-N

Chemical Structure

2D Structure

CAS: 2089-36-3

CID: 6861467

Formula: C8H7NO3

MW: 165.15

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	165.15
XLogP3	1.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	165.042593085
Monoisotopic Mass	165.042593085
Topological Polar Surface Area	51.1 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	183
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
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RM-P162904-01	Piperonal Impurity 4
RM-P162903-01	Piperonal Impurity 3
RM-P162902-01	Piperonal Nitroso Impurity 2
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