No renderable structure data available
CCCCN=C=SChemical Intermediate
Structures, identifiers and computed properties have been matched to the database record by CAS.
| Intermediates | 1-isothiocyanatobutane |
|---|---|
| IUPAC Name | — |
| CAS Number | 592-82-5 |
| Database ID | 11613 |
| Molecular Formula | — |
| Molecular Weight | — |
Product Information
1-isothiocyanatobutane (CAS 592-82-5) product identity, structure identifiers and related reaction data for chemical intermediate research and sourcing review.
Potential Applications
For professional research and industrial use only
Database ID 11613
Safety Notice
For professional research and industrial use only. Review the supplier safety data sheet before handling.
Synthesis data
12 reactions · 12 references
Conditions: temp:0.00; pressure:0.00; stir:
Source ID: ord-6aa980558c88459fbd5c5114e46407bcConditions: temp:0.00; pressure:0.00; stir:
Source ID: ord-cd085ed6fc324df98de3733f86230b58Conditions: temp:0.00; pressure:0.00; stir:
Source ID: ord-8a48abc2596e4155b80de425fab6f072Conditions: temp:0.00; pressure:0.00; stir:
Source ID: ord-4f834261bb8a4f10b2f85d40384cd97dConditions: temp:0.00; pressure:0.00; stir:
Source ID: ord-f71dcae386f8469c9202a09ff01cd438Conditions: temp:0.00; pressure:0.00; stir:
Source ID: ord-382146f6246342a7931225e581a918c1Conditions: temp:0.00; pressure:0.00; stir:; See reaction.notes.procedure_details.
Procedure: 2-[(Z)-n-butylimino]-3-(2,3-dimethylphenyl)-thiazolidin-4-one is prepared following Method B and starting from 2,3-dimethylaniline, chloroacetyl chloride and n-butylisothiocyanate. LC-MS: tR=0.80 min, [M+1]+=277, 1H NMR (CDCl3): δ 7.23-7.16 (m, 2H), 6.99-6.94 (m, 1H), 4.01 (s, 2H), 3.38-3.23 (m, 2H), 2.33 (s, 3H), 2.05 (s, 3H), 1.59-1.49 (m, 2H), 1.38-1.25 (m, 2H), 0.91 (t, J=7.0 Hz, 3H).
Source ID: ord-c77b289418fd4a3bba1a5d7f21f59536Conditions: temp:0.00; pressure:0.00; stir:; See reaction.notes.procedure_details.
Procedure: 2-[(Z)-n-butylimino]-3-(2,3-dimethylphenyl)-thiazolidin-4-one is prepared following Method B and starting from 2,3-dimethylaniline, chloroacetyl chloride and n-butylisothiocyanate. LC-MS: tR=0.80 min, [M+1]+=277, 1H NMR (CDCl3): δ 7.23-7.16 (m, 2H), 6.99-6.94 (m, 1H), 4.01 (s, 2H), 3.38-3.23 (m, 2H), 2.33 (s, 3H), 2.05 (s, 3H), 1.59-1.49 (m, 2H), 1.38-1.25 (m, 2H), 0.91 (t, J=7.0 Hz, 3H).
Source ID: ord-c77b289418fd4a3bba1a5d7f21f59536Conditions: temp:0.00; pressure:0.00; stir:; See reaction.notes.procedure_details.
Procedure: 2-[(Z)-n-butylimino]-3-(2-methylphenyl)-thiazolidin-4-one is prepared following Method B and starting from o-tolylamine, chloroacetyl chloride and n-butylisothiocyanate. LC-MS: tR=0.77 min, [M+1]+=263, 1H NMR (CDCl3): δ 7.35-7.28 (m, 3H), 7.14-7.10 (m, 1H), 4.01 (s, 2H), 3.38-3.22 (, 2H), 2.18 (s, 3H), 1.59-1.47 (m, 2H), 1.38-1.25 (m, 2H), 0.90 (t, J=7.0 Hz, 3H).
Source ID: ord-2b58077d1f634141974d8f0530a5acacConditions: temp:0.00; pressure:0.00; stir:; See reaction.notes.procedure_details.
Procedure: 2-[(Z)-n-butylimino]-3-(2-methylphenyl)-thiazolidin-4-one is prepared following Method B and starting from o-tolylamine, chloroacetyl chloride and n-butylisothiocyanate. LC-MS: tR=0.77 min, [M+1]+=263, 1H NMR (CDCl3): δ 7.35-7.28 (m, 3H), 7.14-7.10 (m, 1H), 4.01 (s, 2H), 3.38-3.22 (, 2H), 2.18 (s, 3H), 1.59-1.47 (m, 2H), 1.38-1.25 (m, 2H), 0.90 (t, J=7.0 Hz, 3H).
Source ID: ord-2b58077d1f634141974d8f0530a5acacConditions: temp:0.00; pressure:0.00; stir:; See reaction.notes.procedure_details.
Procedure: The title compound was prepared from 2-amino-4-chlorobenzenesulfonamide and butyl isothiocyanate by a method analogous to the one described in Example 4; m.p. 267-269° C. (ethyl acetate); 1H-NMR (DMSO-d6): δ 0.90 (t, 3H, CH3), 1.24-1.60 (m, 4H, CH2CH2), 3.21 (q, 2H, NHCH2), 7.2-7.4 (m, 3H, ArH+NH), 7.68 (d, 1H, ArH), 10.55 (br.s, 1H, NH); MS: m/e 287-289 (M+); (C11H14N3Cl1O2S1) calc. C, 45.91; H, 4.91; N, 14.60; found C, 45.92; H, 5.12; N, 14.46.
Source ID: ord-bfeb011780f8430b9171d66eaafbfea3Conditions: temp:0.00; pressure:0.00; stir:; See reaction.notes.procedure_details.
Procedure: To a solution of hydrazine monohydrate (7.5 g) in ethanol (75 ml), ethyl glycolate (15.6 g) was slowly added dropwise with keeping the reaction temperature under 10° C. at room temperature. The mixture was stirred for 6 hours at room temperature, and n-butyl isothiocyanate (17.3 g) was slowly added dropwise thereto with keeping the reaction temperature under 10° C. The mixture was stirred at room temperature for 5 hours and at 40° C. for 8 hours, cooled to room temperature, and ice-water (50 ml) was added to the mixture. The mixture was stirred for 15 miuntes, 5N aqueous solution of sodium hydroxide (40 ml) was added to the mixture, and the mixture was stirred for 6 hours at 60° C. Concentrated hydrochloric acid was added dropwise to the solution at 0° C. to adjust pH to 6, and the precipitated crystals were removed by filtration. The mixture was concentrated under reduced pressure, and the precipitated crystals were collected by filtration. The crystals were washed with water, to give 4-n-butyl-3-hydroxymethyl-5-mercapto-4H-1,2,4-triazole (22.67 g) as colorless crystals. under 10° C. at room temperature under 10° C The mixture was stirred at room temperature for 5 hours and at 40° C. for 8 hours cooled to room temperature was added to the mixture the mixture was stirred for 6 hours at 60° C the precipitated crystals were removed by filtration The mixture was concentrated under reduced pressure the precipitated crystals were collected by filtration The crystals were washed with water
Source ID: ord-14ad6b4a72644edc8c8f43fcca9f0664PubChem References
These sources are listed in the compound's public database record.
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