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116209-31-5 | Benzoic acid, 2-chloro-4-mercapto-
CAS No: 116209-31-5 Catalog No: AG000BY0 MDL No:MFCD17256626
Product Description
Catalog Number:
AG000BY0
Chemical Name:
Benzoic acid, 2-chloro-4-mercapto-
CAS Number:
116209-31-5
Molecular Formula:
C7H5ClO2S
Molecular Weight:
188.6314
MDL Number:
MFCD17256626
IUPAC Name:
2-chloro-4-sulfanylbenzoic acid
InChI:
InChI=1S/C7H5ClO2S/c8-6-3-4(11)1-2-5(6)7(9)10/h1-3,11H,(H,9,10)
InChI Key:
YOYXYAGSKKRITO-UHFFFAOYSA-N
SMILES:
Sc1ccc(c(c1)Cl)C(=O)O
Properties
Complexity:
163
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
187.97g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
188.625g/mol
Monoisotopic Mass:
187.97g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
38.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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