Home Halogens 3-Methoxycarbonyl-4-chlorophenylisothiocyanate

3-Methoxycarbonyl-4-chlorophenylisothiocyanate

CAS No.:
91151-68-7
Catalog Number:
AG01EZ0H
Molecular Formula:
C9H6ClNO2S
Molecular Weight:
227.6674
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
98%
1 week
United States
$725
- +
5g
98%
1 week
United States
$2964
- +
Product Description
Catalog Number:
AG01EZ0H
Chemical Name:
3-Methoxycarbonyl-4-chlorophenylisothiocyanate
CAS Number:
91151-68-7
Molecular Formula:
C9H6ClNO2S
Molecular Weight:
227.6674
MDL Number:
MFCD09800729
IUPAC Name:
methyl 2-chloro-5-isothiocyanatobenzoate
InChI:
InChI=1S/C9H6ClNO2S/c1-13-9(12)7-4-6(11-5-14)2-3-8(7)10/h2-4H,1H3
InChI Key:
MUGNVHDAJWZBKJ-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccc(c(c1)C(=O)OC)Cl
Properties
Complexity:
266  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.981g/mol
Formal Charge:
0
Heavy Atom Count:
14  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
227.662g/mol
Monoisotopic Mass:
226.981g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
70.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8  
Properties