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Home > Nitro Compounds > 91641-96-2
91641-96-2 | Benzoic acid, 4-(1,1-dimethylethyl)-3-nitro-, methyl ester
CAS No: 91641-96-2 Catalog No: AG00IGT5 MDL No:
Product Description
Catalog Number:
AG00IGT5
Chemical Name:
Benzoic acid, 4-(1,1-dimethylethyl)-3-nitro-, methyl ester
CAS Number:
91641-96-2
IUPAC Name:
methyl 4-tert-butyl-3-nitrobenzoate
InChI:
InChI=1S/C12H15NO4/c1-12(2,3)9-6-5-8(11(14)17-4)7-10(9)13(15)16/h5-7H,1-4H3
InChI Key:
LJGDJYBBRMJZPV-UHFFFAOYSA-N
Properties
Complexity:
303
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
237.1g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
237.255g/mol
Monoisotopic Mass:
237.1g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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