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| CAS No.: | 29886-63-3 |
|---|---|
| Name: | 3-(2-Thienyl)benzoic acid |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C11H8O2S |
| Molecular Weight: | 204.249 |
| Synonyms: | Benzoicacid, m-2-thienyl- (8CI);3-(2-Thienyl)benzoic acid;3-(Thien-2-yl)benzoic acid; |
| EINECS: | 604-604-1 |
| Density: | 1.303 g/cm3 |
| Melting Point: | 166-168 °C (lit.) |
| Boiling Point: | 393.6 °C at 760 mmHg |
| Flash Point: | 191.8 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 65.54000 |
| LogP: | 3.11330 |
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- Total:29 Page 1 of 1 1
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Specification
The 3-(2-Thienyl)benzoic acid with the cas registry number of 29886-63-3 belongs to the product categories of API intermediates. This chemical's molecular formula is C11H8O2S and formula weight is 204.24. It is also known as 3-Thien-2-ylbenzoic acid and 1H-pyrazole, 4-Chloro-1-phenyl-. What's more, its systematic name is called 4-Chloro-1-phenyl-1H-pyrazole.
Physical properties about this chemical are: (1)ACD/LogP: 2.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.71; (4)ACD/LogD (pH 7.4): 2.71; (5)ACD/BCF (pH 5.5): 67.62; (6)ACD/BCF (pH 7.4): 67.62; (7)ACD/KOC (pH 5.5): 710.52; (8)ACD/KOC (pH 7.4): 710.52; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.82 Å2; (13)Index of Refraction: 1.613; (14)Molar Refractivity: 50.53 cm3; (15)Molar Volume: 145.1 cm3; (16)Surface Tension: 44.5 dyne/cm; (17)Density: 1.23 g/cm3; (18)Flash Point: 119.7 °C; (19)Enthalpy of Vaporization: 49.21 kJ/mol; (20)Boiling Point: 274.4 °C at 760 mmHg; (21)Vapour Pressure: 0.00909 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes and it irritates to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact this chemical, please wear suitable gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cn(nc1)c2ccccc2;
(2)InChI: InChI=1/C9H7ClN2/c10-8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H;
(3)InChIKey: OAWHISBYSDFHHU-UHFFFAOYAF;
(4)Std. InChI: InChI=1S/C9H7ClN2/c10-8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H;
(5)Std. InChIKey: OAWHISBYSDFHHU-UHFFFAOYSA-N.