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21714-25-0,MFCD00041366
Catalog No.:AA003IFI
21714-25-0 | 3,4-Dimethoxyphenethyl isothiocyanate
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Purity
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Price(USD)
Quantity
  
1g
98%
1 week  
$122.00   $85.00
- +
5g
98%
1 week  
$279.00   $195.00
- +
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Technical Information
Catalog Number:
AA003IFI
Chemical Name:
3,4-Dimethoxyphenethyl isothiocyanate
CAS Number:
21714-25-0
Molecular Formula:
C11H13NO2S
Molecular Weight:
223.2914
MDL Number:
MFCD00041366
IUPAC Name:
4-(2-isothiocyanatoethyl)-1,2-dimethoxybenzene
InChI:
InChI=1S/C11H13NO2S/c1-13-10-4-3-9(5-6-12-8-15)7-11(10)14-2/h3-4,7H,5-6H2,1-2H3
InChI Key:
GHYFLDWHIVKQLS-UHFFFAOYSA-N
SMILES:
S=C=NCCc1ccc(c(c1)OC)OC
Properties
Computed Properties
 
Complexity:
229  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
223.067g/mol
Formal Charge:
0
Heavy Atom Count:
15  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
223.29g/mol
Monoisotopic Mass:
223.067g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
62.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1  

Synonyms
 
3,4-Dimethoxyphenethyl isothiocyanate 
21714-25-0 
SCHEMBL1973945 
CTK4E7544 
DTXSID30176106 
GHYFLDWHIVKQLS-UHFFFAOYSA-N 
BB_SC-01804 
ZINC2168532 
ZX-AT029181 
7388AD 
BBL027975 
SBB096523 
4-(2-Isothiocyanatoethyl)-1,2-dimethoxybenzene 
STK801435 
AKOS000212351 
MCULE-8357069998 
OR30233 
ACM21714250 
3,4-DIMETHOXYPHENETHylisoTHIOCYANATE 
BP-11159 
CC-13247 
CJ-33484 
b-(3,4-dimethoxyphenyl)ethyl isothiocyanate 
2-(3,4-dimethoxyphenyl)ethyl isothiocyanate 
DB-021924 
TR-010199 
FT-0608527 
FT-0608530 
ST50825741 
3,4-Dimethoxy-1-(2-isothiocyanatoethyl)benzene 
4-(2-isothiocyanatoethyl)-1,2-dimethoxy-benzene 
4-(2-isothiocyanato-ethyl)-1,2-dimethoxy-benzene 
4-(2-Isothiocyanatoethyl)-1,2-dimethoxybenzene # 
A815623 
MFCD00041366 
Benzene,4-(2-isothiocyanatoethyl)-1,2-dimethoxy- 
C-12557 
I09-2718 
C11H13NO2S 
CID140856 
ZINC02168532 
2-(3,4-Dimethoxyphenyl)ethyl isothiocyanate, 98% 1g 
Benzene, 4-(2-isothiocyanatoethyl)-1,2-dimethoxy- 
2-(3,4-dimethoxyphenyl)ethanisothiocyanate 
ACMC-20anep 
AC1L3HUK 
AC1Q4CI5 
Literature
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