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Home Other Building Blocks 4-Butylphenyl isothiocyanate

4-Butylphenyl isothiocyanate

CAS No.:
23165-44-8
Catalog Number:
AG002MG7
Molecular Formula:
C11H13NS
Molecular Weight:
191.2926
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
97%
In Stock USA
United States
$53
- +
2.5g
97%
In Stock USA
United States
$87
- +
Product Description
Catalog Number:
AG002MG7
Chemical Name:
4-Butylphenyl isothiocyanate
CAS Number:
23165-44-8
Molecular Formula:
C11H13NS
Molecular Weight:
191.2926
MDL Number:
MFCD00041102
IUPAC Name:
1-butyl-4-isothiocyanatobenzene
InChI:
InChI=1S/C11H13NS/c1-2-3-4-10-5-7-11(8-6-10)12-9-13/h5-8H,2-4H2,1H3
InChI Key:
PXVPXJHMTUKENZ-UHFFFAOYSA-N
SMILES:
CCCCc1ccc(cc1)N=C=S
Properties
Complexity:
177  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
191.077g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
191.292g/mol
Monoisotopic Mass:
191.077g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
44.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.4  
Literature
Title Journal
Novel tropane-based irreversible ligands for the dopamine transporter. Journal of medicinal chemistry 20011206
Properties