HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Benzene, 1-isothiocyanato-3-nitro-
1-isothiocyanato-3-nitrobenzene · 3-NitrophenyL · 3-Nitrophenyl isothiocyanate · M-NITROPHENYL ISOTHIOCYANATE · 3-Nitrophenyl isothiocyate, 98% · 1-isothiocyanato-3-nitro-benzen · 3-Nitrophenyl isothiocyanate 98% · 3-Nitrophenyl isothiocyanate-97%
Identifikatoren & physikalische Daten
| CAS No. | 3529-82-6 |
|---|---|
| Summenformel | C7H4N2O2S |
| Durchschnittliche Molmasse | 180,19 g/mol |
| Monoisotopische Masse | 179,99934855 g/mol |
| SMILES | O=[N+]([O-])c1cccc(N=C=S)c1 |
| InChIKey | OEZXLKSZOAWNJU-UHFFFAOYSA-N |
| PubChem CID | 19050 |
| EC No. | 628-314-9 |
| DTXSID | DTXSID7063059 |
Chemische & physikalische Eigenschaften
| XLogP | 3,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 90,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 220 |
| Kovats Retention Index | 1507.6 |
| Schmelzpunkt | 57-60 °C(lit.) |
| Siedepunkt | 277.5°C (rough estimate) |
| Dichte | 1.4360 (rough estimate) |
| Brechungsindex | 1.6000 (estimate) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | 50.45mg/L(25 ºC) |
| BRN | 2094061 |
| InChI | InChI=1S/C7H4N2O2S/c10-9(11)7-3-1-2-6(4-7)8-5-12/h1-4H |
| InChIKey | OEZXLKSZOAWNJU-UHFFFAOYSA-N |
| SMILES | C1(N=C=S)=CC=CC([N+]([O-])=O)=C1 |
| CAS Datenbank | 3529-82-6(CAS DataBase Reference) |
| EPA chemische Informationen | Benzene, 1-isothiocyanato-3-nitro- (3529-82-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (10.9%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (10.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]H314 (97.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]H332 (10.9%): Harmful if inhaled [Warning Acute toxicity, inhalation]P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (10.9%)Skin Corr. 1B (97.8%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3261 8/PG 3 |
| Zollcode | 29309090 |
| RTECS-Nr. | NX9110000 |
| R-Sätze (R) | 34 |
| Gefahrensymbole | C |
| Sicherheitshinweise (S) | 23-26-36/37/39-45 |
| Gefahrenklasse | 6.1Skin Corr. 1B |
| Verpackungsgruppe | II |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Verwenden
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)thioureaN-[(5-chloro-2-methoxyphenyl)methyl]-N′-(3-nitrophenyl)thioureaR/S-N-[6-chlorochroman-4-yl]-N′-(3-nitrophenyl)thiourea