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2363-16-8 | Benzoic acid, 4-bromo-3-nitro-, methyl ester
CAS No: 2363-16-8 Catalog No: AG002NYS MDL No:MFCD00553089
Product Description
Catalog Number:
AG002NYS
Chemical Name:
Benzoic acid, 4-bromo-3-nitro-, methyl ester
CAS Number:
2363-16-8
Molecular Formula:
C8H6BrNO4
Molecular Weight:
260.0415
MDL Number:
MFCD00553089
IUPAC Name:
methyl 4-bromo-3-nitrobenzoate
InChI:
InChI=1S/C8H6BrNO4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-4H,1H3
InChI Key:
BNNDHGPPQZVKMX-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(c(c1)[N+](=O)[O-])Br
Properties
Complexity:
240
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
258.948g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
260.043g/mol
Monoisotopic Mass:
258.948g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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