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| CAS No.: | 201611-92-9 |
|---|---|
| Name: | 4-CYANO-4-(THIOBENZOYLTHIO)PENTANOIC ACID |
| Article Data: | 21 |
| Molecular Structure: | |
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| Formula: | C13H13NO2S2 |
| Molecular Weight: | 279.384 |
| Synonyms: | 4-(4-Cyanopentanoicacid) dithiobenzoate;4-Cyano-4-(thiobenzoylthio)pentanoic acid;4-Cyano-4-[(thiobenzoyl)sulfanyl]pentanoic acid;6-Phenyl-6-thioxo-5-thia-4-cyano-4-methylhexanoic acid; |
| Density: | 1.309 g/cm3 |
| Melting Point: | 94-98°C |
| Boiling Point: | 473.01 °C at 760 mmHg |
| Flash Point: | 239.868 °C |
| Hazard Symbols: | Xi |
| Risk Codes: | 43 |
| Safety: | 36/37 |
| PSA: | 118.48000 |
| LogP: | 3.24238 |
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- 5873-93-8
bis(thiobenzoyl) disulfide
- 2638-94-0
4,4'-dicyano-4,4'-azo-di-valeric acid
- 201611-92-9
4-cyano-4-(thiobenzoylthio)pentanoic acid
| Conditions | Yield |
|---|---|
| In ethyl acetate at 85℃; for 12h; Inert atmosphere; | 75% |
| In ethyl acetate for 18h; Heating; | 68% |
| In ethyl acetate Reflux; | 65% |
- 2638-94-0
4,4'-dicyano-4,4'-azo-di-valeric acid
- 201611-92-9
4-cyano-4-(thiobenzoylthio)pentanoic acid
| Conditions | Yield |
|---|---|
| With pyrrol-N-thiocarbonyl disulfides In ethyl acetate for 20h; | 59% |
| Multi-step reaction with 3 steps 1: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 3 h / 20 °C 2: N-ethyl-N,N-diisopropylamine / dichloromethane / 20 °C / Inert atmosphere 3: ethyl acetate / 20 h / 80 °C / Inert atmosphere View Scheme |
| Conditions | Yield |
|---|---|
| In methanol at 80℃; for 3h; | A 82% B n/a |
- 121-68-6
dithiobenzoic acid
- 2638-94-0
4,4'-dicyano-4,4'-azo-di-valeric acid
- 201611-92-9
4-cyano-4-(thiobenzoylthio)pentanoic acid
| Conditions | Yield |
|---|---|
| Stage #1: dithiobenzoic acid With iodine; dimethyl sulfoxide In ethyl acetate for 10h; Stage #2: 4,4'-dicyano-4,4'-azo-di-valeric acid In ethyl acetate for 18h; Heating; | 44% |
- 100-44-7
benzyl chloride
- 201611-92-9
4-cyano-4-(thiobenzoylthio)pentanoic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: sodium methylate; sulfur / methanol / 10 h / Inert atmosphere; Reflux 2.1: sodium hydroxide / water 2.2: 1 h 3.1: ethyl acetate / 18 h / Reflux View Scheme | |
| Multi-step reaction with 3 steps 1: sodium; sulfur / methanol / 10.25 h / 65 °C 2: iodine / dimethyl sulfoxide; ethyl acetate / 20 °C / Darkness 3: ethyl acetate / 16 h / 77 °C View Scheme | |
| Multi-step reaction with 3 steps 1: sulfur; sodium methylate / methanol / 10 h / Reflux; Inert atmosphere 2: potassium hexacyanoferrate (III) / 1 h 3: ethyl acetate / 18 h / Reflux View Scheme |
- 3682-36-8
dithiobenzoic acid sodium salt
- 201611-92-9
4-cyano-4-(thiobenzoylthio)pentanoic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: potassium ferricyanide / H2O / 1 h / 20 °C 2: ethyl acetate / 28.5 h / 70 °C View Scheme | |
| Multi-step reaction with 2 steps 1: potassium hexacyanoferrate (III) / 1 h 2: ethyl acetate / 18 h / Reflux View Scheme |
- 100-44-7
benzyl chloride
- 201611-92-9
4-cyano-4-(thiobenzoylthio)pentanoic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: sulfur; MeONa / methanol / 10 h / 70 °C 2: potassium ferricyanide / H2O / 1 h / 20 °C 3: ethyl acetate / 28.5 h / 70 °C View Scheme |
- 121-68-6
dithiobenzoic acid
- 201611-92-9
4-cyano-4-(thiobenzoylthio)pentanoic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: iodine; dimethyl sulfoxide / ethanol / 2 h / 20 °C 2: ethyl acetate / 20 h / 80 °C / Inert atmosphere View Scheme | |
| Multi-step reaction with 2 steps 1.1: sodium hydroxide / water 1.2: 1 h 2.1: ethyl acetate / 18 h / Reflux View Scheme | |
| Multi-step reaction with 2 steps 1: iodine / dimethyl sulfoxide; ethyl acetate / 20 °C / Darkness 2: ethyl acetate / 16 h / 77 °C View Scheme |
- 5873-93-8
bis(thiobenzoyl) disulfide
- 1268268-75-2
C48H54N10O6
- 201611-92-9
4-cyano-4-(thiobenzoylthio)pentanoic acid
| Conditions | Yield |
|---|---|
| In ethyl acetate at 80℃; for 20h; Inert atmosphere; | 34% |
- 2638-94-0
4,4'-dicyano-4,4'-azo-di-valeric acid
- 201611-92-9
4-cyano-4-(thiobenzoylthio)pentanoic acid
| Conditions | Yield |
|---|---|
| In ethyl acetate at 20℃; for 28h; Reflux; |
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Specification
The CAS register number of Pentanoicacid, 4-cyano-4-[(phenylthioxomethyl)thio]- is 201611-92-9. It also can be called as 4-Cyano-4-[(phenylcarbonothioyl)sulfanyl]pentanoic acid and the systematic name about this chemical is 4-(benzenecarbonothioylsulfanyl)-4-cyano-pentanoic acid. The molecular formula about this chemical is C13H13NO2S2 and the molecular weight is 279.3778.
Physical properties about Pentanoicacid, 4-cyano-4-[(phenylthioxomethyl)thio]- are: (1)ACD/LogP: 3.82; (2)ACD/LogD (pH 5.5): 2; (3)ACD/LogD (pH 7.4): 1; (4)ACD/BCF (pH 5.5): 17; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 103; (7)ACD/KOC (pH 7.4): 2; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 118.48Å2; (12)Index of Refraction: 1.632; (13)Molar Refractivity: 76.146 cm3; (14)Molar Volume: 213.392 cm3; (15)Polarizability: 30.187x10-24cm3; (16)Surface Tension: 66.207 dyne/cm; (17)nthalpy of Vaporization: 77.542 kJ/mol; (18)Boiling Point: 473.01 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(CCC(=O)O)(C#N)SC(=S)c1ccccc1
(2)InChI: InChI=1/C13H13NO2S2/c1-13(9-14,8-7-11(15)16)18-12(17)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,15,16)
(3)InChIKey: YNKQCPNHMVAWHN-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C13H13NO2S2/c1-13(9-14,8-7-11(15)16)18-12(17)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,15,16)
(5)Std. InChIKey: YNKQCPNHMVAWHN-UHFFFAOYSA-N