Home Halogens 3-Carboxy-4-chlorophenylisothiocyanate

3-Carboxy-4-chlorophenylisothiocyanate

CAS No.:
1027512-49-7
Catalog Number:
AG01FCI6
Molecular Formula:
C8H4ClNO2S
Molecular Weight:
213.6409
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
95%
1 week
United States
$366
- +
5g
95%
1 week
United States
$928
- +
25g
95%
1 week
United States
$3357
- +
Product Description
Catalog Number:
AG01FCI6
Chemical Name:
3-Carboxy-4-chlorophenylisothiocyanate
CAS Number:
1027512-49-7
Molecular Formula:
C8H4ClNO2S
Molecular Weight:
213.6409
MDL Number:
MFCD09800696
IUPAC Name:
2-chloro-5-isothiocyanatobenzoic acid
InChI:
InChI=1S/C8H4ClNO2S/c9-7-2-1-5(10-4-13)3-6(7)8(11)12/h1-3H,(H,11,12)
InChI Key:
XERCHXQQJWIKTK-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccc(c(c1)C(=O)O)Cl
Properties
Complexity:
253  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
212.965g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
213.635g/mol
Monoisotopic Mass:
212.965g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
81.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6  
Properties