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Home > Nitro Compounds > 138229-59-1
138229-59-1 | Benzoic acid, 3-formyl-2-nitro-, methyl ester
CAS No: 138229-59-1 Catalog No: AG0018D3 MDL No:MFCD14706049
Product Description
Catalog Number:
AG0018D3
Chemical Name:
Benzoic acid, 3-formyl-2-nitro-, methyl ester
CAS Number:
138229-59-1
Molecular Formula:
C9H7NO5
Molecular Weight:
209.1556
MDL Number:
MFCD14706049
IUPAC Name:
methyl 3-formyl-2-nitrobenzoate
InChI:
InChI=1S/C9H7NO5/c1-15-9(12)7-4-2-3-6(5-11)8(7)10(13)14/h2-5H,1H3
InChI Key:
NSLOBVGASZUPDO-UHFFFAOYSA-N
SMILES:
COC(=O)c1cccc(c1[N+](=O)[O-])C=O
Properties
Complexity:
272
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
209.032g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
209.157g/mol
Monoisotopic Mass:
209.032g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
89.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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