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168473-87-8 | Benzoic acid, 4-bromo-3-nitro-, ethyl ester
CAS No: 168473-87-8 Catalog No: AG001Y37 MDL No:MFCD09972120
Product Description
Catalog Number:
AG001Y37
Chemical Name:
Benzoic acid, 4-bromo-3-nitro-, ethyl ester
CAS Number:
168473-87-8
Molecular Formula:
C9H8BrNO4
Molecular Weight:
274.0681
MDL Number:
MFCD09972120
IUPAC Name:
ethyl 4-bromo-3-nitrobenzoate
InChI:
InChI=1S/C9H8BrNO4/c1-2-15-9(12)6-3-4-7(10)8(5-6)11(13)14/h3-5H,2H2,1H3
InChI Key:
HWABKOBGQZQMAL-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1ccc(c(c1)[N+](=O)[O-])Br
Properties
Complexity:
253
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
272.964g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
274.07g/mol
Monoisotopic Mass:
272.964g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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