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21248-45-3 | 2-((2,6-Dichlorophenyl)thio)acetic acid
CAS No: 21248-45-3 Catalog No: AG003BL5 MDL No:MFCD00052108
Product Description
Catalog Number:
AG003BL5
Chemical Name:
2-((2,6-Dichlorophenyl)thio)acetic acid
CAS Number:
21248-45-3
Molecular Formula:
C8H6Cl2O2S
Molecular Weight:
237.1030
MDL Number:
MFCD00052108
IUPAC Name:
2-(2,6-dichlorophenyl)sulfanylacetic acid
InChI:
InChI=1S/C8H6Cl2O2S/c9-5-2-1-3-6(10)8(5)13-4-7(11)12/h1-3H,4H2,(H,11,12)
InChI Key:
URNRRSJGOOTQBO-UHFFFAOYSA-N
SMILES:
OC(=O)CSc1c(Cl)cccc1Cl
Properties
Complexity:
179
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
235.947g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
237.094g/mol
Monoisotopic Mass:
235.947g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
62.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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