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4430-47-1,MFCD00041217
Catalog No.:AA003IB9
4430-47-1 | 3,4-(METHYLENEDIOXY)BENZYL ISOTHIOCYANATE
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Purity
Availability
Price(USD)
Quantity
  
1g
96%
in stock  
$124.00   $87.00
- +
5g
96%
in stock  
$176.00   $123.00
- +
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Technical Information
Catalog Number:
AA003IB9
Chemical Name:
3,4-(METHYLENEDIOXY)BENZYL ISOTHIOCYANATE
CAS Number:
4430-47-1
Molecular Formula:
C9H7NO2S
Molecular Weight:
193.2224
MDL Number:
MFCD00041217
IUPAC Name:
5-(isothiocyanatomethyl)-1,3-benzodioxole
InChI:
InChI=1S/C9H7NO2S/c13-5-10-4-7-1-2-8-9(3-7)12-6-11-8/h1-3H,4,6H2
InChI Key:
PUJWRDBPAFJUJW-UHFFFAOYSA-N
SMILES:
S=C=NCc1ccc2c(c1)OCO2
Properties
Computed Properties
 
Complexity:
228  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
193.02g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
193.22g/mol
Monoisotopic Mass:
193.02g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
62.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3  

Synonyms
 
4430-47-1 
3,4-(methylenedioxy)benzyl isothiocyanate 
5-(isothiocyanatomethyl)benzo[d][1,3]dioxole 
5-ISOTHIOCYANATOMETHYL-1,3-BENZODIOXOLE 
ACMC-20angn 
PubChem9883 
AC1MDT7X 
SCHEMBL2346947 
AKOS BBR-002798 
CTK3J8160 
DTXSID20383640 
OTAVA-BB 1055651 
1,3-benzodioxol-5-ylmethyl isothiocyanate 
ZINC2168513 
3733AE 
BBL027970 
BDBM50073652 
SBB056142 
STK801413 
AKOS000116661 
AS04372 
FS-3875 
MCULE-8220171079 
5-(isothiocyanatomethyl)-1,3-benzodioxole 
AB0068414 
DB-021958 
RT-004273 
FT-0614108 
ST50825347 
[(1,3-Benzodioxole-5-yl)methyl] isothiocyanate 
1,3-Benzodioxol-5-ylmethyl isothiocyanate, 95% 
1-(isothiocyanatomethyl)-3,4-methylenedioxybenzene 
2H-benzo[d]1,3-dioxolan-5-ylmethanisothiocyanate 
A826536 
3,4-Methylenedioxybenzyl isothiocyanate 
I14-61476 
2H-benzo[3,4-d]1,3-dioxolen-5-ylmethanisothiocyanate 
C9H7NO2S 
3,4- BENZYLISOTHIOCYANATE 
ZINC02168513 
CID2795371 
(1,3-Benzodioxol-5-yl)methyl isocyanate 
CHEMBL3409230 
5-(isothiocyanatomethyl)-2H-1,3-benzodioxole 
PUJWRDBPAFJUJW-UHFFFAOYSA-N 
MFCD00041217 
5-isothiocyanatomethyl-benzo[1,3]dioxole 
Literature
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