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99-78-5 | isobutyl p-nitrobenzoate
CAS No: 99-78-5 Catalog No: AG003WGT MDL No:
Product Description
Catalog Number:
AG003WGT
Chemical Name:
isobutyl p-nitrobenzoate
CAS Number:
99-78-5
Molecular Formula:
C11H13NO4
Molecular Weight:
223.2252
IUPAC Name:
2-methylpropyl 4-nitrobenzoate
InChI:
InChI=1S/C11H13NO4/c1-8(2)7-16-11(13)9-3-5-10(6-4-9)12(14)15/h3-6,8H,7H2,1-2H3
InChI Key:
DCZWILGYHRWANR-UHFFFAOYSA-N
SMILES:
CC(COC(=O)c1ccc(cc1)[N+](=O)[O-])C
NSC Number:
33845
Properties
Complexity:
251
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:
4
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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