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116529-61-4 | Benzoic acid, 3-bromo-2-nitro-
CAS No: 116529-61-4 Catalog No: AG000CPJ MDL No:MFCD10700064
Product Description
Catalog Number:
AG000CPJ
Chemical Name:
Benzoic acid, 3-bromo-2-nitro-
CAS Number:
116529-61-4
Molecular Formula:
C7H4BrNO4
Molecular Weight:
246.0150
MDL Number:
MFCD10700064
IUPAC Name:
3-bromo-2-nitrobenzoic acid
InChI:
InChI=1S/C7H4BrNO4/c8-5-3-1-2-4(7(10)11)6(5)9(12)13/h1-3H,(H,10,11)
InChI Key:
JAURIZJCCFDGDI-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1c(Br)cccc1C(=O)O
NSC Number:
108607
Properties
Complexity:
227
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
244.932g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
246.016g/mol
Monoisotopic Mass:
244.932g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
83.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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