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168629-63-8 | Benzoic acid, 2-bromo-5-nitro-, phenylmethyl ester
CAS No: 168629-63-8 Catalog No: AG001Y7K MDL No:
Product Description
Catalog Number:
AG001Y7K
Chemical Name:
Benzoic acid, 2-bromo-5-nitro-, phenylmethyl ester
CAS Number:
168629-63-8
Molecular Formula:
C14H10BrNO4
Molecular Weight:
336.1375
IUPAC Name:
benzyl 2-bromo-5-nitrobenzoate
InChI:
InChI=1S/C14H10BrNO4/c15-13-7-6-11(16(18)19)8-12(13)14(17)20-9-10-4-2-1-3-5-10/h1-8H,9H2
InChI Key:
LOTOQUPQEXKQTN-UHFFFAOYSA-N
SMILES:
O=C(c1cc(ccc1Br)[N+](=O)[O-])OCc1ccccc1
Properties
Complexity:
352
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
334.979g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
336.141g/mol
Monoisotopic Mass:
334.979g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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