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| CAS No.: | 13739-35-0 |
|---|---|
| Name: | 3-((4-METHYLPHENYL)THIO)PROPIONIC ACID |
| Article Data: | 27 |
| Molecular Structure: | |
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|
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| Formula: | C10H12O2S |
| Molecular Weight: | 196.27 |
| Synonyms: | Propionicacid, 3-(p-tolylthio)- (6CI,8CI);3-(P-Tolylthio)propionic acid;3-[(4-Methylphenyl)thio]propionic acid;NSC 64356; |
| EINECS: | 237-311-8 |
| Density: | 1.19 g/cm3 |
| Melting Point: | 67-71 °C(lit.) |
| Boiling Point: | 348 °C at 760 mmHg |
| Flash Point: | 164.3 °C |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-37/38-41 |
| Safety: | 26-36/37/39 |
| Transport Information: | UN 2811 6.1/PG 3 |
| PSA: | 62.60000 |
| LogP: | 2.56180 |
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Specification
The CAS registry number of Propanoic acid,3-[(4-methylphenyl)thio]- is 13739-35-0. This chemical is also named as 3-p-Tolylsulfanyl-propionic acid. Its EINECS registry number is 237-311-8. In addition, its molecular formula is C10H12O2S and molecular weight is 196.27. Its IUPAC name is called 3-(4-methylphenyl)sulfanylpropanoic acid.
Physical properties about Propanoic acid,3-[(4-methylphenyl)thio]- are: (1)ACD/LogP: 2.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.49; (4)ACD/LogD (pH 7.4): -0.3; (5)ACD/BCF (pH 5.5): 4.07; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 42.82; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.583; (13)Molar Refractivity: 54.92 cm3; (14)Molar Volume: 164.1 cm3; (15)Surface Tension: 50 dyne/cm; (16)Density: 1.19 g/cm3; (17)Flash Point: 164.3 °C; (18)Enthalpy of Vaporization: 62.52 kJ/mol; (19)Boiling Point: 348 °C at 760 mmHg.
Uses of Propanoic acid,3-[(4-methylphenyl)thio]-: it can be used to produce 3-(toluene-4-sulfonyl)-propionic acid. It will need reagent H2O2 and solvent acetic acid. The yield is about 73 %.
![Propanoic acid,3-[(4-methylphenyl)thio]- can be used to produce 3-(toluene-4-sulfonyl)-propionic acid](/UserFilesUpload/Uses of Propanoic acid,3-[(4-methylphenyl)thio]-(1).png)
When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health. It is harmful if swallowed. It is irritating to respiratory system and skin. It is a risk of serious damage to eyes. So in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCSc1ccc(cc1)C
(2)InChI: InChI=1/C10H12O2S/c1-8-2-4-9(5-3-8)13-7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
(3)InChIKey: ZRYGVBRPRKRFHJ-UHFFFAOYAS