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78049-33-9 | Benzene, 2-isothiocyanato-1-methoxy-3-methyl-
CAS No: 78049-33-9 Catalog No: AG005DOV MDL No:
Product Description
Catalog Number:
AG005DOV
Chemical Name:
Benzene, 2-isothiocyanato-1-methoxy-3-methyl-
CAS Number:
78049-33-9
Molecular Formula:
C9H9NOS
Molecular Weight:
179.2389
IUPAC Name:
2-isothiocyanato-1-methoxy-3-methylbenzene
InChI:
InChI=1S/C9H9NOS/c1-7-4-3-5-8(11-2)9(7)10-6-12/h3-5H,1-2H3
InChI Key:
SGLUUBLHYCIIKL-UHFFFAOYSA-N
SMILES:
S=C=Nc1c(C)cccc1OC
Properties
Complexity:
189
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
179.04g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
179.237g/mol
Monoisotopic Mass:
179.04g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
53.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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