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88071-92-5 | Benzoic acid, 5-(bromomethyl)-2-nitro-, 1,1-dimethylethyl ester
CAS No: 88071-92-5 Catalog No: AG004HUQ MDL No:
Product Description
Catalog Number:
AG004HUQ
Chemical Name:
Benzoic acid, 5-(bromomethyl)-2-nitro-, 1,1-dimethylethyl ester
CAS Number:
88071-92-5
Molecular Formula:
C12H14BrNO4
Molecular Weight:
316.1479
IUPAC Name:
tert-butyl 5-(bromomethyl)-2-nitrobenzoate
InChI:
InChI=1S/C12H14BrNO4/c1-12(2,3)18-11(15)9-6-8(7-13)4-5-10(9)14(16)17/h4-6H,7H2,1-3H3
InChI Key:
WVECHABGDGCHOW-UHFFFAOYSA-N
SMILES:
BrCc1ccc(c(c1)C(=O)OC(C)(C)C)[N+](=O)[O-]
Properties
Complexity:
321
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
315.011g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
316.151g/mol
Monoisotopic Mass:
315.011g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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