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136764-87-9 | Benzeneacetic acid, α,α-dimethyl-2-nitro-, methyl ester
CAS No: 136764-87-9 Catalog No: AG0012B9 MDL No:
Product Description
Catalog Number:
AG0012B9
Chemical Name:
Benzeneacetic acid, α,α-dimethyl-2-nitro-, methyl ester
CAS Number:
136764-87-9
Molecular Formula:
C11H13NO4
Molecular Weight:
223.2252
IUPAC Name:
methyl 2-methyl-2-(2-nitrophenyl)propanoate
InChI:
InChI=1S/C11H13NO4/c1-11(2,10(13)16-3)8-6-4-5-7-9(8)12(14)15/h4-7H,1-3H3
InChI Key:
OOARJEHFHURUIO-UHFFFAOYSA-N
SMILES:
COC(=O)C(c1ccccc1[N+](=O)[O-])(C)C
Properties
Complexity:
282
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
223.084g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
223.228g/mol
Monoisotopic Mass:
223.084g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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