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Home > Nitro Compounds > 19756-72-0
19756-72-0 | Benzoic acid, 4-nitro-, 1,1-dimethylethyl ester
CAS No: 19756-72-0 Catalog No: AG002AVO MDL No:MFCD00969412
Product Description
Catalog Number:
AG002AVO
Chemical Name:
Benzoic acid, 4-nitro-, 1,1-dimethylethyl ester
CAS Number:
19756-72-0
Molecular Formula:
C11H13NO4
Molecular Weight:
223.2252
MDL Number:
MFCD00969412
IUPAC Name:
tert-butyl 4-nitrobenzoate
InChI:
InChI=1S/C11H13NO4/c1-11(2,3)16-10(13)8-4-6-9(7-5-8)12(14)15/h4-7H,1-3H3
InChI Key:
ADMFDTHMUXRMJQ-UHFFFAOYSA-N
SMILES:
O=C(c1ccc(cc1)[N+](=O)[O-])OC(C)(C)C
NSC Number:
137175
Properties
Complexity:
269
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:
2.9
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