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Home > Nitro Compounds > 20587-30-8
20587-30-8 | Benzoic acid, 5-methyl-2-nitro-, methyl ester
CAS No: 20587-30-8 Catalog No: AG002AEC MDL No:MFCD00157275
Product Description
Catalog Number:
AG002AEC
Chemical Name:
Benzoic acid, 5-methyl-2-nitro-, methyl ester
CAS Number:
20587-30-8
Molecular Formula:
C9H9NO4
Molecular Weight:
195.1721
MDL Number:
MFCD00157275
IUPAC Name:
methyl 5-methyl-2-nitrobenzoate
InChI:
InChI=1S/C9H9NO4/c1-6-3-4-8(10(12)13)7(5-6)9(11)14-2/h3-5H,1-2H3
InChI Key:
KFOICDVZQKFCGM-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(C)ccc1[N+](=O)[O-]
Properties
Complexity:
236
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
195.053g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
195.174g/mol
Monoisotopic Mass:
195.053g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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