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40046-30-8 | 3,5-DIMETHYLPHENYL ISOTHIOCYANATE
CAS No: 40046-30-8 Catalog No: AG003IP3 MDL No:MFCD00041082
Product Description
Catalog Number:
AG003IP3
Chemical Name:
3,5-DIMETHYLPHENYL ISOTHIOCYANATE
CAS Number:
40046-30-8
Molecular Formula:
C9H9NS
Molecular Weight:
163.2395
MDL Number:
MFCD00041082
IUPAC Name:
1-isothiocyanato-3,5-dimethylbenzene
InChI:
InChI=1S/C9H9NS/c1-7-3-8(2)5-9(4-7)10-6-11/h3-5H,1-2H3
InChI Key:
DSMXCADWIFIJEX-UHFFFAOYSA-N
SMILES:
S=C=Nc1cc(C)cc(c1)C
Properties
Complexity:
162
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:
1
Topological Polar Surface Area:
44.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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