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| CAS No.: | 57774-79-5 |
|---|---|
| Name: | 4-Ethoxybenzenecarbothioamide |
| Molecular Structure: | |
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| Formula: | C9H11NOS |
| Molecular Weight: | 181.258 |
| Synonyms: | 4-ethoxybenzene-1-carbothioamide;benzenecarbothioamide, 4-ethoxy-;4-Ethoxybenzene-1-carbothioamide, 97%; |
| Density: | 1.158g/cm3 |
| Melting Point: | 160-164°C |
| Boiling Point: | 302.5 °C at 760 mmHg |
| Flash Point: | 136.7 °C |
| Hazard Symbols: | Xi |
| Risk Codes: | 36 |
| Safety: | 26 |
| PSA: | 67.34000 |
| LogP: | 2.41980 |
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Specification
The 4-Ethoxybenzenecarbothioamide with cas registry number of 57774-79-5, is also called 4-ethoxybenzene-1-carbothioamide ; benzenecarbothioamide, 4-ethoxy- . The 4-Ethoxybenzenecarbothioamide belongs to the following product categorie: API intermediates .
Physical properties of 4-Ethoxybenzenecarbothioamide :(1)ACD/LogP: 2.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.16; (4)ACD/LogD (pH 7.4): 2.16; (5)ACD/BCF (pH 5.5): 25.65; (6)ACD/BCF (pH 7.4): 25.65; (7)ACD/KOC (pH 5.5): 355; (8)ACD/KOC (pH 7.4): 355.02; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.56 Å2; (13)Index of Refraction: 1.602; (14)Molar Refractivity: 53.75 cm3; (15)Molar Volume: 156.5 cm3; (16)Polarizability: 21.3×10-24cm3; (17)Surface Tension: 51.6 dyne/cm; (18)Enthalpy of Vaporization: 54.27 kJ/mol; (19)Vapour Pressure: 0.000989 mmHg at 25°C.
You can still convert the following datas into molecular structure:(1)SMILES:S=C(c1ccc(OCC)cc1)N; (2)InChI:InChI=1/C9H11NOS/c1-2-11-8-5-3-7(4-6-8)9(10)12/h3-6H,2H2,1H3,(H2,10,12); (3)InChIKey:AREJPGXIKMXBIQ-UHFFFAOYAL; (4)Std. InChI:InChI=1S/C9H11NOS/c1-2-11-8-5-3-7(4-6-8)9(10)12/h3-6H,2H2,1H3,(H2,10,12); (5)Std. InChIKey:AREJPGXIKMXBIQ-UHFFFAOYSA-N.