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100959-22-6 | Benzoic acid, 2-bromo-4-nitro-, methyl ester
CAS No: 100959-22-6 Catalog No: AG0003AM MDL No:MFCD07779271
Product Description
Catalog Number:
AG0003AM
Chemical Name:
Benzoic acid, 2-bromo-4-nitro-, methyl ester
CAS Number:
100959-22-6
Molecular Formula:
C8H6BrNO4
Molecular Weight:
260.0415
MDL Number:
MFCD07779271
IUPAC Name:
methyl 2-bromo-4-nitrobenzoate
InChI:
InChI=1S/C8H6BrNO4/c1-14-8(11)6-3-2-5(10(12)13)4-7(6)9/h2-4H,1H3
InChI Key:
XYMZAFDNPJLOTP-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1Br)[N+](=O)[O-]
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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