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Home > Nitro Compounds > 21606-04-2
21606-04-2 | 2-(Methoxycarbonyl)-6-nitrobenzoic acid
CAS No: 21606-04-2 Catalog No: AG003JSI MDL No:MFCD00034781
Product Description
Catalog Number:
AG003JSI
Chemical Name:
2-(Methoxycarbonyl)-6-nitrobenzoic acid
CAS Number:
21606-04-2
Molecular Formula:
C9H7NO6
Molecular Weight:
225.1550
MDL Number:
MFCD00034781
IUPAC Name:
2-methoxycarbonyl-6-nitrobenzoic acid
InChI:
InChI=1S/C9H7NO6/c1-16-9(13)5-3-2-4-6(10(14)15)7(5)8(11)12/h2-4H,1H3,(H,11,12)
InChI Key:
DJMQLZPEBHSABD-UHFFFAOYSA-N
SMILES:
COC(=O)c1cccc(c1C(=O)O)[N+](=O)[O-]
EC Number:
606-804-3
Properties
Complexity:
310
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
225.027g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
225.156g/mol
Monoisotopic Mass:
225.027g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
Literature
| Title | Journal |
|---|---|
| 2-Meth-oxy-carbonyl-6-nitro-benzoic acid. | Acta crystallographica. Section E, Structure reports online 20120801 |
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