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208176-31-2 | Benzoic acid, 2-bromo-5-nitro-, ethyl ester
CAS No: 208176-31-2 Catalog No: AG002JJJ MDL No:MFCD12025203
Product Description
Catalog Number:
AG002JJJ
Chemical Name:
Benzoic acid, 2-bromo-5-nitro-, ethyl ester
CAS Number:
208176-31-2
Molecular Formula:
C9H8BrNO4
Molecular Weight:
274.0681
MDL Number:
MFCD12025203
IUPAC Name:
ethyl 2-bromo-5-nitrobenzoate
InChI:
InChI=1S/C9H8BrNO4/c1-2-15-9(12)7-5-6(11(13)14)3-4-8(7)10/h3-5H,2H2,1H3
InChI Key:
YCHNRCVNPZZVED-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(C(=O)OCC)c(cc1)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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