4-Methyl-2-nitrobenzaldehyde

CAT: 0127-OR930693-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR930693-01Size:100 mg

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CAS Number

20357-22-6

MDL Number

MFCD08669895

Purity

98%

Smiles

Cc1ccc(C=O)c(c1)[N+](=O)[O-]

Chemical Information

4-Methyl-2-nitrobenzaldehyde

CAS Number	20357-22-6
PubChem CID	590446
IUPAC Name	4-methyl-2-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=CC(=C(C=C1)C=O)[N+](=O)[O-]

InChI

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

InChIKey

FDYADQPZUDULNK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 20357-22-6

CID: 590446

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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OR1061627-01	4-Chloro-2-methyl-5-nitrobenzaldehyde
PC1005252-01	4-Fluoro-2-methyl-5-nitrobenzaldehyde
OR450028-01	5-Methyl-2-nitrobenzaldehyde
OR1058903-01	2-Methyl-6-nitrobenzaldehyde