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| CAS No.: | 41345-70-4 |
|---|---|
| Name: | 3-acetylsulfanylpropanoic acid |
| Molecular Structure: | |
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| Formula: | C5H8O3S |
| Molecular Weight: | 148.183 |
| Synonyms: | 1/C5H8O3S/c1-4(6)9-3-2-5(7)8/h2-3H2,1H3,(H,7,8;Propanoic acid, 3-(acetylthio)-;3-Acetylsulfanylpropanoic acid; |
| Density: | 1.268 g/cm3 |
| Melting Point: | 48-52 °C |
| Boiling Point: | 272.8 °C at 760 mmHg |
| Flash Point: | 118.8 °C |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-36/37/38 |
| Safety: | 26 |
| PSA: | 79.67000 |
| LogP: | 0.74080 |
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Specification
The CAS registry number of 3-(Acetylthio)propanoic acid is 41345-70-4. This chemical is also named as 3-(Acetylthio)propionic Acid. In addition, its molecular formula is C5H8O3S and molecular weight is 148.1802. Its systematic name is called 3-(acetylsulfanyl)propanoic acid.
Physical properties about 3-(Acetylthio)propanoic acid are: (1)ACD/LogP: 0.53; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1.92; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 4; (10)Index of Refraction: 1.507; (11)Molar Refractivity: 34.8 cm3; (12)Molar Volume: 116.7 cm3; (13)Surface Tension: 48.7 dyne/cm; (14)Density: 1.268 g/cm3; (15)Flash Point: 118.8 °C; (16)Enthalpy of Vaporization: 56.25 kJ/mol; (17)Boiling Point: 272.8 °C at 760 mmHg; (18)Vapour Pressure: 0.00166 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. It is harmful if swallowed. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(SCCC(=O)O)C
(2)InChI: InChI=1/C5H8O3S/c1-4(6)9-3-2-5(7)8/h2-3H2,1H3,(H,7,8)
(3)InChIKey: AYQXANXXZYKTDL-UHFFFAOYAP