Home Nitriles 3,3,3-trifluoro-2-phenylpropanenitrile

3,3,3-trifluoro-2-phenylpropanenitrile

CAS No.:
180068-30-8
Catalog Number:
AG01BC21
Molecular Formula:
C9H6F3N
Molecular Weight:
185.1458
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Product Description
Catalog Number:
AG01BC21
Chemical Name:
3,3,3-trifluoro-2-phenylpropanenitrile
CAS Number:
180068-30-8
Molecular Formula:
C9H6F3N
Molecular Weight:
185.1458
MDL Number:
MFCD21950334
IUPAC Name:
3,3,3-trifluoro-2-phenylpropanenitrile
InChI:
InChI=1S/C9H6F3N/c10-9(11,12)8(6-13)7-4-2-1-3-5-7/h1-5,8H
InChI Key:
GTTJSBZHRDAELL-UHFFFAOYSA-N
SMILES:
N#CC(C(F)(F)F)c1ccccc1
Properties
Complexity:
207  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
185.045g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
185.149g/mol
Monoisotopic Mass:
185.045g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
23.8A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7  
Properties