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102422-55-9 | Benzene, 1-(isocyanatomethyl)-4-(trifluoromethyl)-
CAS No: 102422-55-9 Catalog No: AG0007G5 MDL No:MFCD07779315
Product Description
Catalog Number:
AG0007G5
Chemical Name:
Benzene, 1-(isocyanatomethyl)-4-(trifluoromethyl)-
CAS Number:
102422-55-9
Molecular Formula:
C9H6F3NO
Molecular Weight:
201.1452
MDL Number:
MFCD07779315
IUPAC Name:
1-(isocyanatomethyl)-4-(trifluoromethyl)benzene
InChI:
InChI=1S/C9H6F3NO/c10-9(11,12)8-3-1-7(2-4-8)5-13-6-14/h1-4H,5H2
InChI Key:
MBBQXHDBRSSIKS-UHFFFAOYSA-N
SMILES:
O=C=NCc1ccc(cc1)C(F)(F)F
Properties
Complexity:
225
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
201.04g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
201.148g/mol
Monoisotopic Mass:
201.04g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
29.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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