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6656-49-1 | 2-Methyl-3-Nitrobenzotrifluoride
CAS No: 6656-49-1 Catalog No: AG0033E0 MDL No:MFCD00042322
Product Description
Catalog Number:
AG0033E0
Chemical Name:
2-Methyl-3-Nitrobenzotrifluoride
CAS Number:
6656-49-1
Molecular Formula:
C8H6F3NO2
Molecular Weight:
205.1339
MDL Number:
MFCD00042322
IUPAC Name:
2-methyl-1-nitro-3-(trifluoromethyl)benzene
InChI:
InChI=1S/C8H6F3NO2/c1-5-6(8(9,10)11)3-2-4-7(5)12(13)14/h2-4H,1H3
InChI Key:
KQUQBPVYIURTNZ-UHFFFAOYSA-N
SMILES:
O=N(=O)c1cccc(c1C)C(F)(F)F
EC Number:
229-688-2
Properties
Complexity:
224
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
205.035g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
205.136g/mol
Monoisotopic Mass:
205.035g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
45.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
Literature
| Title | Journal |
|---|---|
| Synthesis and biological activities of 4-trifluoromethylindole-3-acetic acid: a new fluorinated indole auxin. | Bioscience, biotechnology, and biochemistry 20080801 |
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