Chemical Properties of 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetic acid

2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetic acid

InChI
InChI=1S/C9H6ClNO3S/c10-5-2-1-3-6-8(5)11(4-7(12)13)9(14)15-6/h1-3H,4H2,(H,12,13)
InChI Key
HYJSGOXICXYZGS-UHFFFAOYSA-N
Formula
C9H6ClNO3S
SMILES
O=C(O)Cn1c(=O)sc2cccc(Cl)c21
Molecular Weight1
243.67
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Physical Properties

Property Value Unit Source
ω 0.7709 Relay (1.0) Calculated Property
ΔfG° -178.56 kJ/mol Relay (1.0-beta) Calculated Property
ΔfH°gas -389.00 kJ/mol Relay (1.0) Calculated Property
ΔvapH° 108.98 kJ/mol Relay (1.0) Calculated Property
IE 8.44 eV Relay (1.0) Calculated Property
log10WS -2.61 Aq. Solubility Prediction
logPoct/wat 1.801 Crippen Calculated Property
McVol 150.630 ml/mol McGowan Calculated Property
Pc 4040.61 kPa Relay (1.0-beta) Calculated Property
Tboil 626.01 K Relay (1.0) Calculated Property
Tc 931.27 K Relay (1.0) Calculated Property
Tfus 461.59 K Relay (1.0) Calculated Property
Vc 0.529 m3/kmol Relay (1.0) Calculated Property

Similar Compounds

5-Hydroxytryptophan, methyl, 2-PFP. 1H-Pyrazolo[4,3-d]pyrimidine, 7-amino-3-«beta»-D-ribofuranosyl-. Cytosine arabinoside, dimethyl-propyldimethylsilyl derivative. 5-Hydroxytryptophan, methyl, 3-PFP. Cytosine arabinoside, methyl-TMS derivative. 5-Hydroxyuracil riboside, TMS. Quinapril desethyl - H2O Me (Quinaprilate - H2O Me). Nadolol, acetylated. Oxycodone, trimethylsilyl ether. Oxycodone TMS derivative. Nalbuphine, O,O,O-tris(trimethylsilyl) deriv.. 9H-purine-6(1h)-thione, 9-beta-d-ribofuranosyl-, 2',3'-diacetate, 5'-bis(3,5-dimethylphenyl)phosphate. Uridine, 2'-O-TBDMS, 3',5'-bis-O-acetyl. inosine-5'-monophosphate, TMS. xanthosine-5'-monophosphate, TMS.

Find more compounds similar to 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetic acid.

Sources

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