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| CAS No.: | 6072-49-7 |
|---|---|
| Name: | 2-(2-THIENYL)BENZOIC ACID |
| Molecular Structure: | |
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| Formula: | C11H8O2S |
| Molecular Weight: | 204.249 |
| Synonyms: | Benzoicacid, o-2-thienyl- (7CI,8CI);2-(Thiophen-2-yl)benzoic acid; |
| Density: | 1.303 g/cm3 |
| Melting Point: | 92 °C |
| Boiling Point: | 342.1 °C at 760 mmHg |
| Flash Point: | 160.7 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22-36 |
| Safety: | 26 |
| PSA: | 65.54000 |
| LogP: | 3.11330 |
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- Total:17 Page 1 of 1 1
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Specification
This chemical is called Benzoic acid, 2-(2-thienyl)-, and its systematic name is 2-thiophen-2-ylbenzoic acid. With the molecular formula of C11H8O2S, its molecular weight is 204.25. The CAS registry number of this chemical is 6072-49-7.
Other characteristics of the Benzoic acid, 2-(2-thienyl)- can be summarised as followings: (1)ACD/LogP: 2.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): -0.24; (5)ACD/BCF (pH 5.5): 1.26; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 12.63; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 54.54 Å2; (13)Index of Refraction: 1.635; (14)Molar Refractivity: 56.15 cm3; (15)Molar Volume: 156.7 cm3; (16)Polarizability: 22.26×10-24cm3; (17)Surface Tension: 54.5 dyne/cm; (18)Density: 1.303 g/cm3; (19)Flash Point: 160.7 °C; (20)Enthalpy of Vaporization: 61.83 kJ/mol; (21)Boiling Point: 342.1 °C at 760 mmHg; (22)Vapour Pressure: 2.96E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)c1ccccc1c2sccc2
2.InChI: InChI=1/C11H8O2S/c12-11(13)9-5-2-1-4-8(9)10-6-3-7-14-10/h1-7H,(H,12,13)
3.InChIKey: GDSOQCSYONDNAJ-UHFFFAOYAU