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| CAS No.: | 63928-26-7 |
|---|---|
| Name: | 3-(2-aminophenylthio)propanoic acid |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C9H11NO2S |
| Molecular Weight: | 197.2541 |
| Synonyms: | Propionicacid, 3-[(o-aminophenyl)thio]- (7CI);NSC 154093; |
| Density: | 1.3 g/cm3 |
| Boiling Point: | 385.7 °C at 760 mmHg |
| Flash Point: | 187.1 °C |
| PSA: | 88.62000 |
| LogP: | 2.41680 |
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Specification
The CAS registry number of Propanoic acid,3-[(2-aminophenyl)thio]- is 63928-26-7. This chemical is also named as 3-(2-Aminophenylthio)Propanoicacid. In addition, its molecular formula is C9H11NO2S and molecular weight is 197.2541. Its IUPAC name is called 3-(2-aminophenyl)sulfanylpropanoic acid.
Physical properties about Propanoic acid,3-[(2-aminophenyl)thio]- are: (1)ACD/LogP: 0.75; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 3; (5)#Freely Rotating Bonds: 5; (6)Index of Refraction: 1.63; (7)Molar Refractivity: 53.92 cm3; (8)Molar Volume: 151.5 cm3; (9)Surface Tension: 62.6 dyne/cm; (10)Density: 1.3 g/cm3; (11)Flash Point: 187.1 °C; (12)Enthalpy of Vaporization: 66.93 kJ/mol; (13)Boiling Point: 385.7 °C at 760 mmHg.
Preparation: this chemical can be prepared by 3-(2-nitro-phenylsulfanyl)-propionic acid. This reaction will need reagents Zn powder, acetic acid and solvent methanol. The reaction time is 10 mins by heating. The yield is about 65 %.
![Propanoic acid,3-[(2-aminophenyl)thio]- can be prepared by 3-(2-nitro-phenylsulfanyl)-propionic acid](/UserFilesUpload/preparation of Propanoic acid,3-[(2-aminophenyl)thio]-.png)
Uses of Propanoic acid,3-[(2-aminophenyl)thio]-: it can be used to produce 2,3-dihydro-5H-benzo[b][1,4]thiazepin-4-one by heating. It will solvent xylene. The yield is about 70 %.
![Propanoic acid,3-[(2-aminophenyl)thio]- can be used to produce 2,3-dihydro-5H-benzo[b][1,4]thiazepin-4-one](/UserFilesUpload/Uses of Propanoic acid,3-[(2-aminophenyl)thio]-(1).png)
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCSc1ccccc1N
(2)InChI: InChI=1/C9H11NO2S/c10-7-3-1-2-4-8(7)13-6-5-9(11)12/h1-4H,5-6,10H2,(H,11,12)
(3)InChIKey: CCEDXGKJIRGKIX-UHFFFAOYAC