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23876-12-2 | Benzaldehyde,2-methyl-3-nitro-
CAS No: 23876-12-2 Catalog No: AG007MWC MDL No:MFCD07772901
Product Description
Catalog Number:
AG007MWC
Chemical Name:
Benzaldehyde,2-methyl-3-nitro-
CAS Number:
23876-12-2
Molecular Formula:
C8H7NO3
Molecular Weight:
165.1461
MDL Number:
MFCD07772901
IUPAC Name:
2-methyl-3-nitrobenzaldehyde
InChI:
InChI=1S/C8H7NO3/c1-6-7(5-10)3-2-4-8(6)9(11)12/h2-5H,1H3
InChI Key:
ATLCWADLCUCTLL-UHFFFAOYSA-N
SMILES:
O=Cc1cccc(c1C)[N+](=O)[O-]
NSC Number:
95687
Properties
Complexity:
187
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
165.043g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
165.148g/mol
Monoisotopic Mass:
165.043g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
62.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
Literature
| Title | Journal |
|---|---|
| (2-Methyl-3-nitro-phen-yl)methanol. | Acta crystallographica. Section E, Structure reports online 20090801 |
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