4-CHLOROPHENYL ISOTHIOCYANATE
- CAS NO.:2131-55-7
- Empirical Formula: C7H4ClNS
- Molecular Weight: 169.63
- MDL number: MFCD00004810
- EINECS: 218-358-3
- SAFETY DATA SHEET (SDS)
- Update Date: 2023-04-23 13:52:06
What is 4-CHLOROPHENYL ISOTHIOCYANATE?
Chemical properties
light yellow crystalline mass
The Uses of 4-CHLOROPHENYL ISOTHIOCYANATE
4-Chlorophenyl isothiocyanate has been used in the synthesis of thiosemicarbazides. It was also used as building block for the synthesis of N-alkylated 2-arylaminobenzimidazoles.
Synthesis Reference(s)
Chemistry Letters, 6, p. 573, 1977
Organic Syntheses, Coll. Vol. 1, p. 165, 1941
Tetrahedron Letters, 38, p. 1597, 1997 DOI: 10.1016/S0040-4039(97)00121-4
Purification Methods
Check the IR first to see if free from OH frequencies. Triturate it with pet ether (b 30-60o) and decant the solvent. Repeat this 5times. The combined extracts are evaporated under reduced pressure to give almost pure compound as a readily crystallisable oil with a pleasant anise odour. It can be recrystallised from the minimum volume of EtOH at 50o (do not boil too long as it could react). It can be purified by vacuum distillation. [van der Kerk et al. Org Synth Coll Vol V 223 1973, Beilstein 12 IV 1214.] It is an IRRITANT and causes dermatitis; use gloves.
Properties of 4-CHLOROPHENYL ISOTHIOCYANATE
Melting point: | 42-44 °C(lit.) |
Boiling point: | 135-136 °C24 mm Hg(lit.) |
Density | 1.3181 (rough estimate) |
refractive index | 1.6100 (estimate) |
Flash point: | 110 °C |
storage temp. | Refrigerator (+4°C) |
form | powder to crystal |
color | White to Light yellow |
Sensitive | Moisture Sensitive |
BRN | 471610 |
CAS DataBase Reference | 2131-55-7(CAS DataBase Reference) |
Safety information for 4-CHLOROPHENYL ISOTHIOCYANATE
Signal word | Danger |
Pictogram(s) |
Skull and Crossbones Acute Toxicity GHS06 Health Hazard GHS08 |
GHS Hazard Statements |
H315:Skin corrosion/irritation H317:Sensitisation, Skin H319:Serious eye damage/eye irritation H334:Sensitisation, respiratory H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P280:Wear protective gloves/protective clothing/eye protection/face protection. P301+P310:IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. |
Computed Descriptors for 4-CHLOROPHENYL ISOTHIOCYANATE
InChIKey | MZZVFXMTZTVUFO-UHFFFAOYSA-N |
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