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Cas Database |
| Name |
1,2-Benzenediamine,4-(propylthio)- |
EINECS | N/A |
| CAS No. | 66608-52-4 | Density | 1.13 g/cm3 |
| PSA | 77.34000 | LogP | 3.51550 |
| Solubility | N/A | Melting Point |
46-47 °C |
| Formula | C9H14N2S | Boiling Point | 352.3 °C at 760 mmHg |
| Molecular Weight | 182.29 | Flash Point | 166.8 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
4-(Propylthio)-1,2-phenylenediamine;4-Propylthio-o-phenylenediamine; |
Article Data | 12 |
1,2-Benzenediamine,4-(propylthio)- Synthetic route
- 54393-89-4
1-amino-2-nitro-4-n-propylthiobenzene
- 66608-52-4
4-(propylthio)-1,2-phenylenediamine
| Conditions | Yield |
|---|---|
| With sodium hydrogen sulfide In water at 30 - 60℃; for 5h; | 98.6% |
| With nickel-aluminum alloy; ammonium chloride In water at 80 - 90℃; | 96.7% |
| With Saccharomyces cerevisiae; methanol; sodium hydroxide In water | 59% |
- 141421-20-7
5-n-propylthio-2H-benzimidazole-2-spirocyclohexane
- 66608-52-4
4-(propylthio)-1,2-phenylenediamine
| Conditions | Yield |
|---|---|
| With sodium dithionite In ethanol Heating; | 74% |
| With sodium dithionite In ethanol at 80℃; for 2h; | 74% |
- 57780-75-3
2-nitro-5-n-propylthioaniline
- 66608-52-4
4-(propylthio)-1,2-phenylenediamine
| Conditions | Yield |
|---|---|
| With hydrogen; palladium on activated charcoal In ethanol at 25℃; | |
| With sodium dithionite In ethanol; water at 60℃; | |
| With sodium sulfide In ethanol for 6h; Reflux; |
- 1635-61-6
5-chloro-2-nitroaniline
- 66608-52-4
4-(propylthio)-1,2-phenylenediamine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 98.5 percent / NaOH / ethane-1,2-diol; H2O / 5 h / Heating 2: H2 / Pd/C / ethanol / 25 °C View Scheme | |
| Multi-step reaction with 2 steps 1.1: potassium sulfide / ethanol; water / 70 - 78 °C 1.2: 2 h / Reflux 2.1: sodium sulfide / ethanol / 6 h / Reflux View Scheme |
- 94526-10-0
5-chloro-2H-benzimidazole-2-spirocyclohexane
- 66608-52-4
4-(propylthio)-1,2-phenylenediamine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 60 percent / propan-1-ol / -10 - 0 °C 2: 74 percent / Na2S2O4 / aq. ethanol / Heating View Scheme |
- 27429-80-7
spiro[2H-benzimidazole-2,1'-cyclohexane]
- 66608-52-4
4-(propylthio)-1,2-phenylenediamine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 60 percent / propan-1-ol / -10 - 0 °C 2: 74 percent / Na2S2O4 / aq. ethanol / Heating View Scheme |
- 88-74-4
2-nitro-aniline
- 66608-52-4
4-(propylthio)-1,2-phenylenediamine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: chlorine / methanol / 7 h / 10 °C / Industry scale 2.1: sodium hydroxide / water; propan-1-ol / 35 °C / Industry scale 3.1: water; propan-1-ol / 40 - 60 °C / Industry scale 3.2: 60 °C 4.1: sodium hydrogen sulfide / methanol / 50 - 70 °C / Industry scale View Scheme | |
| Multi-step reaction with 3 steps 1: chlorine / methanol / 7 h / 10 °C / Large scale 2: sodium hydroxide; water / propan-1-ol / 35 - 60 °C / Large scale 3: sodium hydrogensulfide / methanol / 50 - 70 °C / Large scale View Scheme |
- 54029-45-7
2-nitro-4-thiocyanoaniline
- 66608-52-4
4-(propylthio)-1,2-phenylenediamine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: sodium hydroxide / water; propan-1-ol / 35 °C / Industry scale 2.1: water; propan-1-ol / 40 - 60 °C / Industry scale 2.2: 60 °C 3.1: sodium hydrogen sulfide / methanol / 50 - 70 °C / Industry scale View Scheme | |
| Multi-step reaction with 2 steps 1: sodium hydroxide; water / propan-1-ol / 35 - 60 °C / Large scale 2: sodium hydrogensulfide / methanol / 50 - 70 °C / Large scale View Scheme | |
| Multi-step reaction with 2 steps 1.1: sodium hydroxide / water / 1 h / 30 - 40 °C / Inert atmosphere 1.2: 2.5 h / 50 - 60 °C / Inert atmosphere 2.1: sodium hydroxide; iron(III) chloride; pyrographite; hydrazine / methanol / 3.5 h / Reflux View Scheme | |
| Multi-step reaction with 3 steps 1: sodium hydroxide / 1.5 h 2: hydrogenchloride / propan-1-ol; water / 100 °C / 9000.9 Torr / pH 3 / Autoclave 3: sodium hydrogen sulfide / water / 5 h / 30 - 60 °C View Scheme |
- 66608-52-4
4-(propylthio)-1,2-phenylenediamine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: water; propan-1-ol / 40 - 60 °C / Industry scale 1.2: 60 °C 2.1: sodium hydrogen sulfide / methanol / 50 - 70 °C / Industry scale View Scheme |
- 80983-47-7
4-amino-3-nitrobenzenethiol
- 66608-52-4
4-(propylthio)-1,2-phenylenediamine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: hydrogenchloride / propan-1-ol; water / 100 °C / 9000.9 Torr / pH 3 / Autoclave 2: sodium hydrogen sulfide / water / 5 h / 30 - 60 °C View Scheme |
1,2-Benzenediamine,4-(propylthio)- Specification
This chemical is called 1,2-Benzenediamine,4-(propylthio)-, and its systematic name is 4-(propylsulfanyl)benzene-1,2-diamine. With the molecular formula of C9H14N2S, its molecular weight is 182.28586. The CAS registry number of this chemical is 66608-52-4.
Other characteristics of the 1,2-Benzenediamine,4-(propylthio)- can be summarised as followings: (1)ACD/LogP: 1.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.51; (4)ACD/LogD (pH 7.4): 1.53; (5)ACD/BCF (pH 5.5): 8.16; (6)ACD/BCF (pH 7.4): 8.55; (7)ACD/KOC (pH 5.5): 154.36; (8)ACD/KOC (pH 7.4): 161.61; (9)#H bond acceptors: 2; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 31.78 Å2; (13)Index of Refraction: 1.614; (14)Molar Refractivity: 55.88 cm3; (15)Molar Volume: 160.1 cm3; (16)Polarizability: 22.15×10-24cm3; (17)Surface Tension: 52.9 dyne/cm; (18)Density: 1.13 g/cm3; (19)Flash Point: 166.8 °C; (20)Enthalpy of Vaporization: 59.71 kJ/mol; (21)Boiling Point: 352.3 °C at 760 mmHg; (22)Vapour Pressure: 3.88E-05 mmHg at 25°C.
Uses of this chemical: The 1,2-Benzenediamine,4-(propylthio)- could react with trifluoroacetic acid to obtain the 6-propylsulfanyl-2-trifluoromethyl-1H-benzoimidazole. This reaction needs the reagent of aq. HCl. The yield is 85 %. Additionally, this reaction needs the condition of heating.
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You can still convert the following datas into molecular structure:
1.SMILES: S(c1cc(c(cc1)N)N)CCC
2.InChI: InChI=1/C9H14N2S/c1-2-5-12-7-3-4-8(10)9(11)6-7/h3-4,6H,2,5,10-11H2,1H3
3.InChIKey: YXXYBJDTATZCOJ-UHFFFAOYAI
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