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| CAS No.: | 123342-93-8 |
|---|---|
| Name: | 2-Chloro-6-[(4,6-dimethoxy-2-pyrimidinyl)thio]benzoic acid |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C13H11ClN2O4S |
| Molecular Weight: | 326.76 |
| Synonyms: | 2-Chloro-6-[(4,6-dimethoxy-2-pyrimidinyl)thio]benzoicacid;Pyrithiobac; |
| Density: | 1.51 g/cm3 |
| Melting Point: | 148-151 ºC |
| Boiling Point: | 546.4 °C at 760 mmHg |
| Flash Point: | 284.3 °C |
| Hazard Symbols: | N |
| Risk Codes: | 50/53 |
| Safety: | 60-61 |
| PSA: | 106.84000 |
| LogP: | 2.99660 |
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Specification
The Pyrithiobac, with the cas registry number of 123342-93-8, is also known as 2-Chloro-6-[(4,6-dimethoxy-2-pyrimidinyl)thio]benzoic acid and Acide 2-chloro-6-[(4,6-diméthoxy-2-pyrimidinyl)sulfanyl]benzoïque. This chemical's molecular formula is C13H11ClN2O4S and formula weight is 326.76. What's more, both its IUPAC name and systematic name are the same which is called 2-Chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid.
Physical properties about this chemical are: (1)ACD/LogP: 3.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.03; (4)ACD/LogD (pH 7.4): -0.15; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 95.84 Å2; (13)Index of Refraction: 1.651; (14)Molar Refractivity: 78.9 cm3; (15)Molar Volume: 215.8 cm3; (16)Surface Tension: 75.3 dyne/cm; (17)Density: 1.51 g/cm3; (18)Flash Point: 284.3 °C; (19)Enthalpy of Vaporization: 86.88 kJ/mol; (20)Boiling Point: 546.4 °C at 760 mmHg; (21)Vapour Pressure: 8.97E-13 mmHg at 25°C; (22)Melting Point: 148-151 °C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC1=CC(=NC(=N1)SC2=C(C(=CC=C2)Cl)C(=O)O)OC;
(2)InChI: InChI=1S/C13H11ClN2O4S/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18/h3-6H,1-2H3,(H,17,18);
(3)InChIKey: QEGVVEOAVNHRAA-UHFFFAOYSA-N.