Products Categories
| CAS No.: | 5925-68-8 |
|---|---|
| Name: | (S)-methyl thiobenzoate |
| Article Data: | 43 |
| Molecular Structure: | |
|
|
|
| Formula: | C8H8OS |
| Molecular Weight: | 152.217 |
| Synonyms: | Benzoicacid, thio-, S-methyl ester (7CI,8CI);Methanethiol, benzoate (6CI);S-Methylbenzenecarbothioate;S-Methyl thiobenzoate;Thiobenzoic acid S-methyl ester; |
| EINECS: | 227-656-2 |
| Density: | 1.128 g/cm3 |
| Boiling Point: | 216.8 °C at 760 mmHg |
| Flash Point: | 83.2 °C |
| PSA: | 41.32000 |
| LogP: | 2.00850 |
- 81281-59-67-Benzylideneaminotheophylline
- 82993-81-5D-threo-Ritalinic acid hydrochloride
- 73441-42-6METHYL-5-CHLORO-2,2-DIMETHYLVALERATE
- 68439-39-4Poly(oxy-1,2-ethanediyl), alpha-(2-ethylhexyl)-omega-hydroxy-,
- 852475-26-4MC1568
- 958254-66-51H-Imidazo[4,5-b]pyridine-2-carboxaldehyde, 1-methyl-, hydrochloride
- 99170-93-1N-Methyl-2-oxazolamine
- 717878-06-31-(4-fluorophenyl)-4-nitro-1H-imidazole
- 914458-26-7[5-(2-fluorophenyl)-1-pentyl-1H-pyrrol-3-yl]-1-naphthalenyl-Methanone
- 894852-01-87-BROMO-2,2-DIMETHYL-2H-PYRIDO[3,2-B][1,4]OXAZIN-3(4H)-ONE
- Total:7 Page 1 of 1 1
What can I do for you?
Get Best Price
Specification
The Benzenecarbothioicacid, S-methyl ester, with the CAS registry number of 5925-68-8, is also known as S-Methyl thiobenzoate. Its EINECS registry number is 227-656-2. This chemical's molecular formula is C8H8OS and molecular weight is 152.21352. What's more, its IUPAC name is S-Methyl benzenecarbothioate.
Physical properties about Benzenecarbothioicacid, S-methyl ester are: (1)ACD/LogP: 2.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.23; (4)ACD/LogD (pH 7.4): 2.23; (5)ACD/BCF (pH 5.5): 29.34; (6)ACD/BCF (pH 7.4): 29.34; (7)ACD/KOC (pH 5.5): 390.9; (8)ACD/KOC (pH 7.4): 390.9; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 42.37 Å2; (13)Index of Refraction: 1.57; (14)Molar Refractivity: 44.27 cm3; (15)Molar Volume: 134.9 cm3; (16)Surface Tension: 41.8 dyne/cm; (17)Density: 1.128 g/cm3; (18)Flash Point: 83.2 °C; (19)Enthalpy of Vaporization: 45.32 kJ/mol; (20)Boiling Point: 216.8 °C at 760 mmHg; (21)Vapour Pressure: 0.137 mmHg at 25 °C.
Preparation: this chemical is prepared by reaction of 3-Methylsulfanyl-benzo[d]isothiazole 1, 1-dioxide with Benzoyl chloride. This reaction needs reagents Piperidine and Triethylamine. Meanwhile, it needs solvent Acetonitrile. Other condition of this reaction is reaction time of 90 minutes at -18 °C. The yield is about 91 %.
.jpg)
Uses: it is used to produce other chemicals. For example, it is used to produce Methylsulfanyl-benzene. This reaction needs reagents NiCl2•6H2O, Zn, Triphenylphosphine. Meanwhile, it needs solvent Dimethylformamide. The reaction time is 0.8 hour with reaction temperature of 23 °C. The yield is about 63 %.
.jpg)
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(SC)c1ccccc1
(2) InChI: InChI=1/C8H8OS/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3
(3) InChIKey: RQVWTMCUTHKGCM-UHFFFAOYAO