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104968-58-3,MFCD00041077
Catalog No.:AA003ILA
104968-58-3 | 3,5-Dimethoxyphenyl isothiocyanate
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1g
95%
in stock  
$86.00   $60.00
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5g
95%
in stock  
$258.00   $180.00
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Technical Information
Catalog Number:
AA003ILA
Chemical Name:
3,5-Dimethoxyphenyl isothiocyanate
CAS Number:
104968-58-3
Molecular Formula:
C9H9NO2S
Molecular Weight:
195.2383
MDL Number:
MFCD00041077
IUPAC Name:
1-isothiocyanato-3,5-dimethoxybenzene
InChI:
InChI=1S/C9H9NO2S/c1-11-8-3-7(10-6-13)4-9(5-8)12-2/h3-5H,1-2H3
InChI Key:
FKUHOOASBHTEQY-UHFFFAOYSA-N
SMILES:
COc1cc(N=C=S)cc(c1)OC
Properties
Computed Properties
 
Complexity:
192  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
195.035g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
195.236g/mol
Monoisotopic Mass:
195.035g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
62.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3  

Synonyms
 
3,5-Dimethoxyphenyl isothiocyanate 
104968-58-3 
AC1L3R5O 
AC1Q497C 
SCHEMBL1021008 
3,5 dimethoxyphenylisothiocyanate 
CTK4A3531 
KS-00002BIY 
DTXSID40146895 
ZINC167202 
STR04868 
GEO-03791 
1-Isothiocyanato-3,5-dimethoxybenzene 
MFCD00041077 
SBB013661 
STK784771 
1-isothiocyanato-3.5-dimethoxybenzene 
3,5-Dimethoxy-1-isothiocyanatobenzene 
AKOS000212552 
MCULE-1246512897 
VZ25820 
1-Isothiocyanato-3,5-dimethoxybenzene # 
5-Isothiocyanatoresorcinol dimethyl ether 
Benzene,1-isothiocyanato-3,5-dimethoxy- 
ZB008781 
DB-022084 
RT-008236 
ST4127311 
FT-0614646 
FT-0614649 
3,5-dimethoxyphenyl isothiocyanate, AldrichCPR 
A801118 
CID145422 
Benzene, 1-isothiocyanato-3,5-dimethoxy- (9CI) 
3,5-dimethoxyphenylisothiocyanate 
FKUHOOASBHTEQY-UHFFFAOYSA-N 
1-isothiocyanato-3,5-dimethoxy-benzene 
3,5-dimethoxybenzenisothiocyanate 
ZERO/005771 
ACMC-20ancg 
Literature
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