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18856-63-8 | Benzene, 1-ethyl-4-isothiocyanato-
CAS No: 18856-63-8 Catalog No: AG002H01 MDL No:MFCD00041101
Product Description
Catalog Number:
AG002H01
Chemical Name:
Benzene, 1-ethyl-4-isothiocyanato-
CAS Number:
18856-63-8
Molecular Formula:
C9H9NS
Molecular Weight:
163.2395
MDL Number:
MFCD00041101
IUPAC Name:
1-ethyl-4-isothiocyanatobenzene
InChI:
InChI=1S/C9H9NS/c1-2-8-3-5-9(6-4-8)10-7-11/h3-6H,2H2,1H3
InChI Key:
XXLWCGRHJFEMQH-UHFFFAOYSA-N
SMILES:
CCc1ccc(cc1)N=C=S
Properties
Complexity:
153
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:
4.4
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