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1548-13-6 | 4-(Trifluoromethyl)Phenyl Isocyanate
CAS No: 1548-13-6 Catalog No: AG0033UA MDL No:MFCD00002028
Product Description
Catalog Number:
AG0033UA
Chemical Name:
4-(Trifluoromethyl)Phenyl Isocyanate
CAS Number:
1548-13-6
Molecular Formula:
C8H4F3NO
Molecular Weight:
187.1187
MDL Number:
MFCD00002028
IUPAC Name:
1-isocyanato-4-(trifluoromethyl)benzene
InChI:
InChI=1S/C8H4F3NO/c9-8(10,11)6-1-3-7(4-2-6)12-5-13/h1-4H
InChI Key:
QZTWVDCKDWZCLV-UHFFFAOYSA-N
SMILES:
O=C=Nc1ccc(cc1)C(F)(F)F
EC Number:
216-284-6
Properties
Complexity:
212
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
187.024g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
187.121g/mol
Monoisotopic Mass:
187.024g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
29.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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