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1027512-49-7 | 3-Carboxy-4-chlorophenylisothiocyanate
CAS No: 1027512-49-7 Catalog No: AG01FCI6 MDL No:MFCD09800696
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
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