2-Methyl-4-nitrobenzaldehyde

CAT: 0127-OR938627Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR938627Size:1 g

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CAS Number

72005-84-6

MDL Number

MFCD12755933

Purity

95%

Smiles

Cc1cc(ccc1C=O)[N+](=O)[O-]

Chemical Information

2-Methyl-4-nitrobenzaldehyde

CAS Number	72005-84-6
PubChem CID	12654146
IUPAC Name	2-methyl-4-nitrobenzaldehyde
Molecular Formula	C8H7NO3
Molecular Weight	165.15
XLogP	1.6
Topological Polar Surface Area	62.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	12
Formal Charge	0
Complexity	187

SMILES

CC1=C(C=CC(=C1)[N+](=O)[O-])C=O

InChI

InChI=1S/C8H7NO3/c1-6-4-8(9(11)12)3-2-7(6)5-10/h2-5H,1H3

InChIKey

ZYHLWYCYBVEMBK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 72005-84-6

CID: 12654146

Formula: C8H7NO3

MW: 165.15

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	165.15
XLogP3	1.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	165.042593085
Monoisotopic Mass	165.042593085
Topological Polar Surface Area	62.9 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	187
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
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