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Home Other Building Blocks Benzeneethanamine, b-fluoro-

Benzeneethanamine, b-fluoro-

CAS No.:
55601-20-2
Catalog Number:
AG01AF58
Molecular Formula:
C8H10FN
Molecular Weight:
139.1701
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Product Description
Catalog Number:
AG01AF58
Chemical Name:
Benzeneethanamine, b-fluoro-
CAS Number:
55601-20-2
Molecular Formula:
C8H10FN
Molecular Weight:
139.1701
MDL Number:
MFCD26936238
IUPAC Name:
2-fluoro-2-phenylethanamine
InChI:
InChI=1S/C8H10FN/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8H,6,10H2
InChI Key:
BNBAGEDGPDCSJP-UHFFFAOYSA-N
SMILES:
NCC(c1ccccc1)F
Properties
Complexity:
89.3  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
139.08g/mol
Formal Charge:
0
Heavy Atom Count:
10  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
139.173g/mol
Monoisotopic Mass:
139.08g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
26A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2  
Literature
Title Journal
Thermodynamic functions of molecular conformations of (2-fluoro-2-phenyl-1-ethyl)ammonium ion and (2-hydroxy-2-phenyl-1-ethyl)ammonium ion as models for protonated noradrenaline and adrenaline: first-principles computational study of conformations and thermodynamic functions for the noradrenaline and adrenaline models. The journal of physical chemistry. A 20090319
Properties