Home Other Building Blocks 3,4-(METHYLENEDIOXY)BENZYL ISOTHIOCYANATE

3,4-(METHYLENEDIOXY)BENZYL ISOTHIOCYANATE

CAS No.:
4430-47-1
Catalog Number:
AG003IE1
Molecular Formula:
C9H7NO2S
Molecular Weight:
193.2224
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
96%
In Stock USA
United States
$108
- +
5g
96%
In Stock USA
United States
$154
- +
Product Description
Catalog Number:
AG003IE1
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
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  
Properties