CAS No.201611-92-9,4-CYANO-4-(THIOBENZOYLTHIO)PENTANOIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	201611-92-9
Name:	4-CYANO-4-(THIOBENZOYLTHIO)PENTANOIC ACID
Article Data:	21

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

Synthetic route

: 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

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

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

polymer, obtained by reversible addition fragmentation chain-transfer; monomer(s): 4-cyanopentanoic acid dithiobenzoate: polymer, obtained by reversible addition fragmentation chain-transfer; monomer(s): 4-cyanopentanoic acid dithiobenzoate

: 2638-94-0
4,4'-dicyano-4,4'-azo-di-valeric acid

A polymer, Mn (SEC) = 23500, PDI (SEC) = 1.05; monomer(s): 4-cyanopentanoic acid dithiobenzoate; 4,4'-azobis(4-cyanopentanoic acid): polymer, Mn (SEC) = 23500, PDI (SEC) = 1.05; monomer(s): 4-cyanopentanoic acid dithiobenzoate; 4,4'-azobis(4-cyanopentanoic acid)

B: 201611-92-9
4-cyano-4-(thiobenzoylthio)pentanoic acid

Conditions

Conditions	Yield
In methanol at 80℃; for 3h;	A 82% B n/a

...Expand

: 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

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

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

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

N,N-diethyl-glycine-<4-hydroxy-anilide>: N,N-diethyl-glycine-<4-hydroxy-anilide>

: 201611-92-9
4-cyano-4-(thiobenzoylthio)pentanoic acid

Conditions

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

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

Conditions	Yield
In ethyl acetate at 80℃; for 20h; Inert atmosphere;	34%

: bis(dithiobenzoyl) disulfide

: 2638-94-0
4,4'-dicyano-4,4'-azo-di-valeric acid

: 201611-92-9
4-cyano-4-(thiobenzoylthio)pentanoic acid

Conditions

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 C₁₃H₁₃NO₂S₂and 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