Ethyl 3-formyl-4-nitrobenzoate

CAT: 0127-OR1062848-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1062848-01Size:250 mg

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CAS Number

1266340-00-4

MDL Number

MFCD27987279

Purity

98%

Smiles

O=C(C1C=C(C=O)C([N+](=O)[O-])=CC=1)OCC

Chemical Information

Ethyl 3-formyl-4-nitrobenzoate

CAS Number	1266340-00-4
PubChem CID	122705833
IUPAC Name	ethyl 3-formyl-4-nitrobenzoate
Molecular Formula	C10H9NO5
Molecular Weight	223.18
XLogP	1.4
Topological Polar Surface Area	89.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	16
Formal Charge	0
Complexity	285

SMILES

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

InChI

InChI=1S/C10H9NO5/c1-2-16-10(13)7-3-4-9(11(14)15)8(5-7)6-12/h3-6H,2H2,1H3

InChIKey

QGJNZARLLQNXMC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1266340-00-4

CID: 122705833

Formula: C10H9NO5

MW: 223.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	223.18
XLogP3	1.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	223.04807239
Monoisotopic Mass	223.04807239
Topological Polar Surface Area	89.2 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	285
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
OR74624-01	Methyl 3-formyl-4-nitrobenzoate
OR18823-01	Methyl 4-formyl-3-nitrobenzoate
OR52185-01	Ethyl 4-nitrobenzoate
OR24990-01	Ethyl 4-chloro-3-nitrobenzoate
OR110364-01	Ethyl 4-methyl-3-nitrobenzoate
OR318054-01	Ethyl 4-ethoxy-3-nitrobenzoate
OR17998	Ethyl 4- (methylamino) -3-nitrobenzoate
OR110387	Ethyl 4-amino-3-nitrobenzoate
OR1039941-01	Ethyl 3-amino-4-nitrobenzoate
PC300592-01	Ethyl 3-fluoro-4-nitrobenzoate

Catalog	Name
TRC-E937558-10G	Ethyl 4-Nitrobenzoate
449266-01	Ethyl 4-hydrazinyl-3-nitrobenzoate
449190-01	Ethyl 4- (cyclopropylamino) -3-nitrobenzoate
449186-01	Ethyl 4- (butylamino) -3-nitrobenzoate
sc-269102	Ethyl 4-acetamido-3-nitrobenzoate
sc-337784	Ethyl 4-fluoro-3-nitrobenzoate
E917985	Ethyl 3-Hydroxy-4-nitrobenzoate
449193-01	Ethyl 4- (Isopropylamino) -3-nitrobenzoate
449189-01	Ethyl 4- (cyclopentylamino) -3-nitrobenzoate
449188-01	Ethyl 4- (cyclohexylamino) -3-nitrobenzoate