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| CAS No.: | 2524-78-9 |
|---|---|
| Name: | 3-ACETAMIDOTHIOANISOLE |
| Molecular Structure: | |
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| Formula: | C9H11NOS |
| Molecular Weight: | 181.258 |
| Synonyms: | Acetanilide,3'-(methylthio)- (7CI);NSC 157358; |
| Density: | 1.14 g/cm3 |
| Boiling Point: | 361.7 °C at 760 mmHg |
| Flash Point: | 172.6 °C |
| Hazard Symbols: |
 Xi
|
| PSA: | 54.40000 |
| LogP: | 2.43990 |
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Specification
The 3-Acetamidothioanisole with the CAS number 2524-78-9 is also called Acetamide,N-[3-(methylthio)phenyl]-. The IUPAC name is N-(3-methylsulfanylphenyl)acetamide. Its molecular formula is C9H11NOS. This chemical is irritant. This chemical is a kind of organics. It should be stored in dry and cool environment.
The properties of the 3-Acetamidothioanisole are: (1)ACD/LogP: 2.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.14; (4)ACD/LogD (pH 7.4): 2.14; (5)ACD/BCF (pH 5.5): 24.85; (6)ACD/BCF (pH 7.4): 24.85; (7)ACD/KOC (pH 5.5): 347.02; (8)ACD/KOC (pH 7.4): 347.02; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 45.61 Å2; (13)Index of Refraction: 1.578; (14)Molar Refractivity: 52.41 cm3; (15)Molar Volume: 157.9 cm3; (16)Polarizability: 20.77×10-24cm3; (17)Surface Tension: 44.4 dyne/cm; (18)Enthalpy of Vaporization: 60.76 kJ/mol; (19)Vapour Pressure: 2.03×10-5 mmHg at 25°C.
Uses: This chemical can react with N,N-dimethyl-formamide to prepare 2-chloro-7-methylsulfanyl-quinoline-3-carbaldehyde. This reaction needs reagent phosphoryl chloride at heating condition. The reaction time is 4.0 hours. The yield is 92%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1cc(SC)ccc1)C
(2)InChI: InChI=1/C9H11NOS/c1-7(11)10-8-4-3-5-9(6-8)12-2/h3-6H,1-2H3,(H,10,11)
(3)InChIKey: DFRHNWNBWOIBRW-UHFFFAOYAA
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 750mg/kg (750mg/kg) | National Technical Information Service. Vol. AD691-490, |