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Home > Fluorides > 1227489-72-6
1227489-72-6 | Benzonitrile, 3-nitro-4-(trifluoromethyl)-
CAS No: 1227489-72-6 Catalog No: AG000J8Z MDL No:MFCD16606333
Product Description
Catalog Number:
AG000J8Z
Chemical Name:
Benzonitrile, 3-nitro-4-(trifluoromethyl)-
CAS Number:
1227489-72-6
Molecular Formula:
C8H3F3N2O2
Molecular Weight:
216.1168
MDL Number:
MFCD16606333
IUPAC Name:
3-nitro-4-(trifluoromethyl)benzonitrile
InChI:
InChI=1S/C8H3F3N2O2/c9-8(10,11)6-2-1-5(4-12)3-7(6)13(14)15/h1-3H
InChI Key:
MKUMCYKZOUGCDR-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(c(c1)[N+](=O)[O-])C(F)(F)F
Properties
Complexity:
301
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
216.015g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
216.119g/mol
Monoisotopic Mass:
216.015g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
69.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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