Home Other Building Blocks 3,4-Methylenedioxyphenyl isothiocyanate

3,4-Methylenedioxyphenyl isothiocyanate

CAS No.:
113504-93-1
Catalog Number:
AG0008TQ
Molecular Formula:
C8H5NO2S
Molecular Weight:
179.1958
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
95%
In Stock USA
United States
$32
- +
5g
95%
In Stock USA
United States
$94
- +
10g
95%
In Stock USA
United States
$150
- +
Product Description
Catalog Number:
AG0008TQ
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
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  
Properties