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41085-43-2 | 2-Bromo-3-nitrotoluene
CAS No: 41085-43-2 Catalog No: AG003GN9 MDL No:MFCD00134555
Product Description
Catalog Number:
AG003GN9
Chemical Name:
2-Bromo-3-nitrotoluene
CAS Number:
41085-43-2
Molecular Formula:
C7H6BrNO2
Molecular Weight:
216.0320
MDL Number:
MFCD00134555
IUPAC Name:
2-bromo-1-methyl-3-nitrobenzene
InChI:
InChI=1S/C7H6BrNO2/c1-5-3-2-4-6(7(5)8)9(10)11/h2-4H,1H3
InChI Key:
GCAAVRIWNMTOKB-UHFFFAOYSA-N
SMILES:
O=N(=O)c1cccc(c1Br)C
NSC Number:
28584
Properties
Complexity:
157
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
214.958g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
216.034g/mol
Monoisotopic Mass:
214.958g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
45.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
Literature
| Title | Journal |
|---|---|
| 1-Bromo-4-methyl-2-nitro-benzene. | Acta crystallographica. Section E, Structure reports online 20111001 |
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