Home Halogens 4-Carboxy-2-chlorophenylisothiocyanate

4-Carboxy-2-chlorophenylisothiocyanate

CAS No.:
1027512-44-2
Catalog Number:
AG01FCI5
Molecular Formula:
C8H4ClNO2S
Molecular Weight:
213.6409
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
90%
1 week
United States
$541
- +
5g
90%
1 week
United States
$2169
- +
25g
90%
1 week
United States
$5941
- +
Product Description
Catalog Number:
AG01FCI5
Chemical Name:
4-Carboxy-2-chlorophenylisothiocyanate
CAS Number:
1027512-44-2
Molecular Formula:
C8H4ClNO2S
Molecular Weight:
213.6409
MDL Number:
MFCD09800695
IUPAC Name:
3-chloro-4-isothiocyanatobenzoic acid
InChI:
InChI=1S/C8H4ClNO2S/c9-6-3-5(8(11)12)1-2-7(6)10-4-13/h1-3H,(H,11,12)
InChI Key:
BIRVJUUZEVMBSH-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccc(cc1Cl)C(=O)O
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:
4.2  
Properties