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Home > Nitro Compounds > 81957-22-4
81957-22-4 | Benzoic acid,2-(1-methylethoxy)-3-nitro-
CAS No: 81957-22-4 Catalog No: AG005GAQ MDL No:MFCD26046235
Product Description
Catalog Number:
AG005GAQ
Chemical Name:
Benzoic acid,2-(1-methylethoxy)-3-nitro-
CAS Number:
81957-22-4
Molecular Formula:
C10H11NO5
Molecular Weight:
225.1980
MDL Number:
MFCD26046235
IUPAC Name:
3-nitro-2-propan-2-yloxybenzoic acid
InChI:
InChI=1S/C10H11NO5/c1-6(2)16-9-7(10(12)13)4-3-5-8(9)11(14)15/h3-6H,1-2H3,(H,12,13)
InChI Key:
IVVRRWKNAJCNEZ-UHFFFAOYSA-N
SMILES:
CC(Oc1c(cccc1[N+](=O)[O-])C(=O)O)C
NSC Number:
37274
Properties
Complexity:
273
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
225.064g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
225.2g/mol
Monoisotopic Mass:
225.064g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
92.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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