200,000+ products from a single source!
sales@angenechem.com
Home > Other Building Blocks > 113504-93-1
113504-93-1 | 1,3-Benzodioxole, 5-isothiocyanato-
CAS No: 113504-93-1 Catalog No: AG0008TQ MDL No:MFCD00066321
Product Description
Catalog Number:
AG0008TQ
Chemical Name:
1,3-Benzodioxole, 5-isothiocyanato-
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
Related Products
Featured Products
© 2019 Angene International Limited. All rights Reserved.