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89001-54-7 | Benzoic acid, 2-(bromomethyl)-4-nitro-, ethyl ester
CAS No: 89001-54-7 Catalog No: AG00452D MDL No:
Product Description
Catalog Number:
AG00452D
Chemical Name:
Benzoic acid, 2-(bromomethyl)-4-nitro-, ethyl ester
CAS Number:
89001-54-7
Molecular Formula:
C10H10BrNO4
Molecular Weight:
288.0947
IUPAC Name:
ethyl 2-(bromomethyl)-4-nitrobenzoate
InChI:
InChI=1S/C10H10BrNO4/c1-2-16-10(13)9-4-3-8(12(14)15)5-7(9)6-11/h3-5H,2,6H2,1H3
InChI Key:
TVUNJJJIGGBKHX-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1ccc(cc1CBr)[N+](=O)[O-]
Properties
Complexity:
266
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
286.979g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
288.097g/mol
Monoisotopic Mass:
286.979g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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