HuagongsheHuagongshe Chemistry Print Report · For research reference only
Benzene, 1-isocyanato-4-nitro-
4-Nitrophenyl · ai3-28253 · TIMTEC-BB SBB006628 · 4-Nitrophenyl isocya · 4-Nitrophenylcarbimide · 4-NITROPHENYL ISOCYANATE · P-NITROPHENYL ISOCYANATE · 4-Isocyanatonitrobenzene
Identifiers & Physical Properties
| CAS No. | 100-28-7 |
|---|---|
| Molecular formula | C7H4N2O3 |
| Average molar mass | 164.12 g/mol |
| Monoisotopic mass | 164.02219199 g/mol |
| SMILES | O=C=Nc1ccc([N+](=O)[O-])cc1 |
| InChIKey | GFNKTLQTQSALEJ-UHFFFAOYSA-N |
| PubChem CID | 66012 |
| EC No. | 202-836-3 |
| DTXSID | DTXSID80870440 |
Chemical & Physical Properties
| XLogP | 3 |
|---|---|
| Topological polar surface area | 75.3 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 1 |
| Heavy atoms | 12 |
| Formal charge | 0 |
| Complexity | 209 |
| SpringerMaterials Properties | Chemical shift |
| Melting point | 56-59 °C(lit.) |
| Boiling point | 137-138 °C11 mm Hg(lit.) |
| Density | 1.5018 (rough estimate) |
| Refractive index | 1.5300 (estimate) |
| Flash point | >110°C |
| Storage conditions | 2-8°C |
| Solubility | soluble in Benzene,TolueneInsoluble in water. |
| Physical state | Crystalline Solid |
| Color | Yellow |
| Sensitivity | Moisture Sensitive |
| BRN | 389516 |
| InChI | 1S/C7H4N2O3/c10-5-8-6-1-3-7(4-2-6)9(11)12/h1-4H |
| InChIKey | GFNKTLQTQSALEJ-UHFFFAOYSA-N |
| SMILES | [O-][N+](=O)c1ccc(cc1)N=C=O |
| CAS DataBase Reference | 100-28-7(CAS DataBase Reference) |
| FDA UNII | L4X2CUC34D |
| NIST Chemistry Reference | Benzene, 1-isocyanato-4-nitro-(100-28-7) |
| EPA Substance Registry System | p-Nitrophenyl isocyanate (100-28-7) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07,GHS08 |
| Signal word | Danger |
| GHS hazard statements | H302+H332-H315-H317-H319-H334-H335 |
| GHS precautionary statements | P261-P264-P280-P301+P312-P302+P352-P305+P351+P338 |
| Target organs | Respiratory system |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Faceshields, Gloves |
| Hazard symbols | Xn |
| Risk statements (R) | 20/21/22-36/37/38-42 |
| Safety statements (S) | 22-26-36/37/39-45 |
| UN transport number | 2206 |
| Water hazard class (WGK) | 3 |
| RTECS number | DA3692500 |
| F | 10-19-21 |
| TSCA inventory status | TSCA listed |
| Hazard class | 6.1(b)Acute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3 |
| Packing group | III |
| Customs code | 29291090 |
| Storage class | 11 - Combustible Solids |
| Toxicity | LD50 orl-rat: 1600 mg/kg NTIS** OTS0528342 |
| Limited quantities | 5.0 kg (11 lbs) (solid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L) |
Safety & Regulations
| GHS classification | DangerH302 (98%): Harmful if swallowed [Warning Acute toxicity, oral]P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (98%) |
| F | 10-19-21 |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Faceshields, Gloves |
| Water hazard class (WGK) | 3 |
| TSCA inventory status | TSCA listed |
| RTECS number | DA3692500 |
| UN transport number | 2206 |
| Customs code | 29291090 |
| Toxicity | LD50 orl-rat: 1600 mg/kg NTIS** OTS0528342 |
| Risk statements (R) | 20/21/22-36/37/38-42 |
| Signal word | Danger |
| GHS pictogram | GHS07,GHS08 |
| Hazard symbols | Xn |
| Safety statements (S) | 22-26-36/37/39-45 |
| Hazard class | 6.1(b)Acute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3 |
| Storage class | 11 - Combustible Solids |
| Packing group | III |
| Target organs | Respiratory system |
| GHS hazard statements | H302+H332-H315-H317-H319-H334-H335 |
| Limited quantities | 5.0 kg (11 lbs) (solid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L) |
| GHS precautionary statements | P261-P264-P280-P301+P312-P302+P352-P305+P351+P338 |
Applications & Uses
Uses
4-Nitrophenyl isocyanate is used as pharmaceutical intermediates. 4-Nitrophenyl isocyanate was used in the synthesis of 2-(5-methyl-3,4-diphenyl-1H-pyrrole-2-carbonyl)-N-(4-nitrophenyl)hydrazinecarboxamide.