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40046-30-8,MFCD00041082
Catalog No.:AA003IMB
40046-30-8 | 3,5-DIMETHYLPHENYL ISOTHIOCYANATE
Pack Size
Purity
Availability
Price(USD)
Quantity
  
5g
>97.0%(GC)
1 week  
$109.00   $76.00
- +
10g
99%
1 week  
$179.00   $125.00
- +
25g
99%
1 week  
$215.00   $150.00
- +
  • Technical Information
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  • Q & A
  • Technical Information
  • Properties
  • Literature
Technical Information
Catalog Number:
AA003IMB
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
Computed 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  

Synonyms
 
3,5-Dimethylphenyl isothiocyanate 
40046-30-8 
AC1L3L20 
SCHEMBL1020699 
CTK8C5969 
DTXSID30193111 
ZINC4255654 
SBB087726 
STL299666 
1-isothiocyanato-3,5-dimethyl-benzene 
AKOS001027769 
MCULE-8689730951 
1-Isothiocyanato-3,5-dimethylbenzene 
NE10965 
1-Isothiocyanato-3,5-dimethylbenzene # 
DB-022102 
TC-169921 
D4944 
FT-0614692 
FT-0614699 
Isothiocyanic Acid 3,5-Dimethylphenyl Ester 
ST50824852 
A824869 
3,5-dimethylphenylisothiocyanate 
J-802106 
I14-105997 
4-Pentyn-1-ol 
CID142406 
ZINC04255654 
DSMXCADWIFIJEX-UHFFFAOYSA-N 
MFCD00041082 
3,5-dimethylbenzenisothiocyanate 
ACMC-20anca 
3,5-Xylyl isothiocyanate 
AC1Q2GW0 
Literature
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