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Home > Nitro Compounds > 13684-28-1
13684-28-1 | Benzoic acid, 2-hydroxy-4-nitro-, methyl ester
CAS No: 13684-28-1 Catalog No: AG0012GH MDL No:MFCD11041295
Product Description
Catalog Number:
AG0012GH
Chemical Name:
Benzoic acid, 2-hydroxy-4-nitro-, methyl ester
CAS Number:
13684-28-1
Molecular Formula:
C8H7NO5
Molecular Weight:
197.1449
MDL Number:
MFCD11041295
IUPAC Name:
methyl 2-hydroxy-4-nitrobenzoate
InChI:
InChI=1S/C8H7NO5/c1-14-8(11)6-3-2-5(9(12)13)4-7(6)10/h2-4,10H,1H3
InChI Key:
DODUOCYKSQVFSW-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1O)[N+](=O)[O-]
NSC Number:
165605
Properties
Complexity:
236
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
197.032g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
197.146g/mol
Monoisotopic Mass:
197.032g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
92.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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