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51488-22-3 | 2-Chloro-4-(trifluoromethyl)phenyl isocyanate
CAS No: 51488-22-3 Catalog No: AG003GWI MDL No:MFCD01863685
Product Description
Catalog Number:
AG003GWI
Chemical Name:
2-Chloro-4-(trifluoromethyl)phenyl isocyanate
CAS Number:
51488-22-3
Molecular Formula:
C8H3ClF3NO
Molecular Weight:
221.5637
MDL Number:
MFCD01863685
IUPAC Name:
2-chloro-1-isocyanato-4-(trifluoromethyl)benzene
InChI:
InChI=1S/C8H3ClF3NO/c9-6-3-5(8(10,11)12)1-2-7(6)13-4-14/h1-3H
InChI Key:
NEURYOYRKPFLKH-UHFFFAOYSA-N
SMILES:
O=C=Nc1ccc(cc1Cl)C(F)(F)F
Properties
Complexity:
250
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
220.986g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
221.563g/mol
Monoisotopic Mass:
220.986g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
29.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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