Home Other Building Blocks 1-(isothiocyanatomethyl)-3-(trifluoromethyl)benzene

1-(isothiocyanatomethyl)-3-(trifluoromethyl)benzene

CAS No.:
2740-85-4
Catalog Number:
AG01A9BJ
Molecular Formula:
C9H6F3NS
Molecular Weight:
217.2108
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Product Description
Catalog Number:
AG01A9BJ
Chemical Name:
1-(isothiocyanatomethyl)-3-(trifluoromethyl)benzene
CAS Number:
2740-85-4
Molecular Formula:
C9H6F3NS
Molecular Weight:
217.2108
MDL Number:
MFCD06740512
IUPAC Name:
1-(isothiocyanatomethyl)-3-(trifluoromethyl)benzene
InChI:
InChI=1S/C9H6F3NS/c10-9(11,12)8-3-1-2-7(4-8)5-13-6-14/h1-4H,5H2
InChI Key:
ROXHCSQEJLPTSB-UHFFFAOYSA-N
SMILES:
S=C=NCc1cccc(c1)C(F)(F)F
Properties
Complexity:
233  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
217.017g/mol
Formal Charge:
0
Heavy Atom Count:
14  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
217.209g/mol
Monoisotopic Mass:
217.017g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
44.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5  
Properties