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CAT: 0926-DNA56516-05Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-DNA56516-05Size:100 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

328565-16-8

MDL Number

MFCD00852947

Smiles

C1=CC=C (C=C1) CC2=CC (=C (C (=C2) [N+] (=O) [O-]) O) C=O

Molecular Formula

C14H11NO4

Molecular Weight

257.24 g/mol

Controlled

Chemical Information

5-Benzyl-2-hydroxy-3-nitrobenzaldehyde

CAS Number	328565-16-8
PubChem CID	871077
IUPAC Name	5-benzyl-2-hydroxy-3-nitrobenzaldehyde
Molecular Formula	C14H11NO4
Molecular Weight	257.24
XLogP	3.3
Topological Polar Surface Area	83.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	19
Formal Charge	0
Complexity	322

SMILES

C1=CC=C(C=C1)CC2=CC(=C(C(=C2)[N+](=O)[O-])O)C=O

InChI

InChI=1S/C14H11NO4/c16-9-12-7-11(6-10-4-2-1-3-5-10)8-13(14(12)17)15(18)19/h1-5,7-9,17H,6H2

InChIKey

RKJXVCLOGNLZOI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 328565-16-8

CID: 871077

Formula: C14H11NO4

MW: 257.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	257.24
XLogP3	3.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	257.06880783
Monoisotopic Mass	257.06880783
Topological Polar Surface Area	83.1 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	322
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