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113504-93-1,MFCD00066321
Catalog No.:AA0008QY
113504-93-1 | 3,4-Methylenedioxyphenyl isothiocyanate
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Purity
Availability
Price(USD)
Quantity
  
1g
95%
in stock  
$42.00   $29.00
- +
5g
95%
in stock  
$124.00   $87.00
- +
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Technical Information
Catalog Number:
AA0008QY
Chemical Name:
3,4-Methylenedioxyphenyl isothiocyanate
CAS Number:
113504-93-1
Molecular Formula:
C8H5NO2S
Molecular Weight:
179.1958
MDL Number:
MFCD00066321
IUPAC Name:
5-isothiocyanato-1,3-benzodioxole
InChI:
InChI=1S/C8H5NO2S/c12-4-9-6-1-2-7-8(3-6)11-5-10-7/h1-3H,5H2
InChI Key:
UVVSPZKAEJHDCY-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccc2c(c1)OCO2
Properties
Computed Properties
 
Complexity:
215  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
179.004g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
179.193g/mol
Monoisotopic Mass:
179.004g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
62.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3  

Synonyms
 
113504-93-1 
3,4-Methylenedioxyphenyl isothiocyanate 
ACMC-1BOFG 
AC1L3WXS 
AC1Q7EY6 
SCHEMBL1019410 
CTK4A8328 
DTXSID40150432 
ZINC158543 
ALBB-003060 
BBL012569 
MFCD00066321 
5-Isothiocyanato-1,3-benzodioxole 
SBB089539 
STK501677 
3,4-methylenedioxyphenylisothiocyanate 
5-Isothiocyanato-1,3-benzodioxole # 
1,3-Benzodioxole-5-yl isothiocyanate 
3,4-methylendioxyphenyl isothiocyanate 
AKOS000111505 
FS-3919 
MCULE-3312327814 
RP03151 
1,3-benzodioxol-5-yl isothiocyanate 
RTR-002608 
3,4-methylenedioxyphenyl isothio-cyanate 
3,4-(Methylenedioxy)phenyl isothiocyanate 
AJ-15210 
ZB006926 
2H-benzo[d]1,3-dioxolen-5-isothiocyanate 
DB-021960 
TR-002608 
FT-0606547 
Y7098 
5-Isothiocyanato-2H-1,3-Benzodioxole 
EN300-79684 
A803058 
3,4-Methylenedioxyphenyl isothiocyanate, AldrichCPR 
I09-2542 
W-204817 
C8H5NO2S 
3,4-methylenedioxophenyl isothiocyanate 
CID123593 
ZINC00158543 
C-5590 
1,3-Benzodioxole,5-isothiocyanato- 
1,3-Benzodioxole, 5-isothiocyanato- 
UVVSPZKAEJHDCY-UHFFFAOYSA-N 
5-isothiocyanato-benzo[1,3]dioxole 
5-Isothiocyanatobenzo[d][1,3]dioxole 
Literature
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