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42354-31-4 | 2,5-Bis(trifluoromethyl)phenyl isocyanate
CAS No: 42354-31-4 Catalog No: AG01EVX0 MDL No:
Product Description
Catalog Number:
AG01EVX0
Chemical Name:
2,5-Bis(trifluoromethyl)phenyl isocyanate
CAS Number:
42354-31-4
Molecular Formula:
C9H3F6NO
Molecular Weight:
255.1166
IUPAC Name:
2-isocyanato-1,4-bis(trifluoromethyl)benzene
InChI:
InChI=1S/C9H3F6NO/c10-8(11,12)5-1-2-6(9(13,14)15)7(3-5)16-4-17/h1-3H
InChI Key:
OBLGYXZSVKQXKH-UHFFFAOYSA-N
SMILES:
O=C=Nc1cc(ccc1C(F)(F)F)C(F)(F)F
Properties
Complexity:
316
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
255.012g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
255.119g/mol
Monoisotopic Mass:
255.012g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
29.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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