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100466-27-1 | Benzoic acid, 4-(bromomethyl)-2-nitro-
CAS No: 100466-27-1 Catalog No: AG000227 MDL No:
Product Description
Catalog Number:
AG000227
Chemical Name:
Benzoic acid, 4-(bromomethyl)-2-nitro-
CAS Number:
100466-27-1
Molecular Formula:
C8H6BrNO4
Molecular Weight:
260.0415
IUPAC Name:
4-(bromomethyl)-2-nitrobenzoic acid
InChI:
InChI=1S/C8H6BrNO4/c9-4-5-1-2-6(8(11)12)7(3-5)10(13)14/h1-3H,4H2,(H,11,12)
InChI Key:
WXFDVFNOBCZEQQ-UHFFFAOYSA-N
SMILES:
BrCc1ccc(c(c1)[N+](=O)[O-])C(=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:
1
Isotope Atom Count:
0
Molecular Weight:
260.043g/mol
Monoisotopic Mass:
258.948g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
83.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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