3-Nitrophenyl isothiocyanate
- CAS NO.：3529-82-6
- Empirical Formula: C7H4N2O2S
- Molecular Weight: 180.18
- MDL number: MFCD00041245
- EINECS: 628-314-9
- SAFETY DATA SHEET (SDS)
- Update Date: 2026-09-12 18:53:23
What is 3-Nitrophenyl isothiocyanate?
The Uses of 3-Nitrophenyl isothiocyanate
3-Nitrophenyl isothiocyanate may be used in the synthesis of 2-[(3-nitrophenyl)amino]naphtho[2,1-b]furo-5H-[3,2-d][1,3,4]thiadiazolo[3,2-a]pyrimidin- 5-one and 5-methyl-3-(3-nitrophenyl)-2-thiooxazolidin-4-one.
It may be used in the synthesis of the following thiourea derivatives:
- N-[(3-chlorophenyl)methyl]-N′-(3-nitrophenyl)thiourea
- N-[(5-chloro-2-methoxyphenyl)methyl]-N′-(3-nitrophenyl)thiourea
- R/S-N-[6-chlorochroman-4-yl]-N′-(3-nitrophenyl)thiourea
General Description
3-Nitrophenyl isothiocyanate, also known as 1-isothiocyanato-3-nitrobenzene, is an organic building block containing an isocyanate group. Its enthalpy of vaporization at boiling point has been reported. Some of its physical properties like freezing point, boiling point, density and refractive index have been evaluated. Its synthesis from 3-nitroaniline has been reported.
Properties of 3-Nitrophenyl isothiocyanate
| Melting point: | 57-60 °C(lit.) |
| Boiling point: | 277.5°C (rough estimate) |
| Density | 1.4360 (rough estimate) |
| refractive index | 1.6000 (estimate) |
| storage temp. | 2-8°C |
| Water Solubility | 50.45mg/L(25 ºC) |
| Sensitive | Moisture Sensitive |
| BRN | 2094061 |
| CAS DataBase Reference | 3529-82-6(CAS DataBase Reference) |
| EPA Substance Registry System | Benzene, 1-isothiocyanato-3-nitro- (3529-82-6) |
Safety information for 3-Nitrophenyl isothiocyanate
| Signal word | Danger |
| Pictogram(s) |
 Corrosion Corrosives GHS05 |
| GHS Hazard Statements |
H314:Skin corrosion/irritation |
| Precautionary Statement Codes |
P260:Do not breathe dust/fume/gas/mist/vapours/spray. P280:Wear protective gloves/protective clothing/eye protection/face protection. P363:Wash contaminated clothing before reuse. P303+P361+P353:IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower. 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 3-Nitrophenyl isothiocyanate
| InChIKey | OEZXLKSZOAWNJU-UHFFFAOYSA-N |
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