Home Halogens 4-Methoxycarbonyl-2-chlorophenylisothiocyanate

4-Methoxycarbonyl-2-chlorophenylisothiocyanate

CAS No.:
1027513-26-3
Catalog Number:
AG01F9YW
Molecular Formula:
C9H6ClNO2S
Molecular Weight:
227.6674
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Product Description
Catalog Number:
AG01F9YW
Chemical Name:
4-Methoxycarbonyl-2-chlorophenylisothiocyanate
CAS Number:
1027513-26-3
Molecular Formula:
C9H6ClNO2S
Molecular Weight:
227.6674
MDL Number:
MFCD09800721
IUPAC Name:
methyl 3-chloro-4-isothiocyanatobenzoate
InChI:
InChI=1S/C9H6ClNO2S/c1-13-9(12)6-2-3-8(11-5-14)7(10)4-6/h2-4H,1H3
InChI Key:
CABURNPHEZMYSJ-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccc(cc1Cl)C(=O)OC
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:
3.8  
Properties