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Home Other Building Blocks Benzene, 1-ethyl-2-isothiocyanato-

Benzene, 1-ethyl-2-isothiocyanato-

CAS No.:
19241-19-1
Catalog Number:
AG002FXA
Molecular Formula:
C9H9NS
Molecular Weight:
163.2395
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Product Description
Catalog Number:
AG002FXA
Chemical Name:
Benzene, 1-ethyl-2-isothiocyanato-
CAS Number:
19241-19-1
Molecular Formula:
C9H9NS
Molecular Weight:
163.2395
MDL Number:
MFCD00041066
IUPAC Name:
1-ethyl-2-isothiocyanatobenzene
InChI:
InChI=1S/C9H9NS/c1-2-8-5-3-4-6-9(8)10-7-11/h3-6H,2H2,1H3
InChI Key:
OVAFDUCMHLFDIG-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccccc1CC
Properties
Complexity:
161  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
163.046g/mol
Formal Charge:
0
Heavy Atom Count:
11  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
163.238g/mol
Monoisotopic Mass:
163.046g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
44.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1  
Literature
Title Journal
Influence of nitrogen and sulfur on biomass production and carotenoid and glucosinolate concentrations in watercress (Nasturtium officinale R. Br.). Journal of agricultural and food chemistry 20071226
Effects of benzyl isothiocyanate and 2-phenethyl isothiocyanate on benzo[a]pyrene and 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone metabolism in F-344 rats. Carcinogenesis 20030301
Inhibition of lung tumorigenesis in A/J mice by N-acetyl-S-(N-2-phenethylthiocarbamoyl)-L-cysteine and myo-inositol, individually and in combination. Carcinogenesis 20020901
High-performance liquid chromatography-based determination of total isothiocyanate levels in human plasma: application to studies with 2-phenethyl isothiocyanate. Analytical biochemistry 20010415
Properties