HuagongsheHuagongshe Chemistry Print Report · For research reference only
3,5-Dichlorophenyl isocyanate
1,3-Dichloro-5-isocyanatobenzene · 3,5-Dichlorophenyl i · 3,5-Dichlorophenyl isocyate · 3,5-Dichlorophenylisocyantae · 3,5-DICHLOROPHENYL ISOCYANATE · 3,5-DICHLOROISOCYANATOBENZENE · 3,5-dichlorobenzene isocyanate · 3,5-DichlorophenylIsocyanate>1-Isocyanato-3,5-dichlorobenzene
Identifiers & Physical Properties
| CAS No. | 34893-92-0 |
|---|---|
| Molecular formula | C7H3Cl2NO |
| Average molar mass | 188.01 g/mol |
| Monoisotopic mass | 186.95916908 g/mol |
| SMILES | O=C=Nc1cc(Cl)cc(Cl)c1 |
| InChIKey | XEFUJGURFLOFAN-UHFFFAOYSA-N |
| PubChem CID | 94460 |
| EC No. | 252-276-9 |
| DTXSID | DTXSID2067878 |
Chemical & Physical Properties
| XLogP | 4 |
|---|---|
| Topological polar surface area | 29.4 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 1 |
| Heavy atoms | 11 |
| Formal charge | 0 |
| Complexity | 169 |
| Melting point | 32-34 °C (lit.) |
| Boiling point | 243 °C |
| Density | 1.38 g/mL at 25 °C (lit.) |
| Vapor pressure | 4.7-8.1Pa at 25℃ |
| Refractive index | 1.6000 (estimate) |
| Flash point | >230 °F |
| Storage conditions | -20°C Freezer |
| Solubility | decomposes |
| Physical state | Low Melting Solid |
| Color | White to slightly yellow |
| Sensitivity | Moisture Sensitive |
| BRN | 510282 |
| Henry's law constant | 7.7×10-2 mol/(m3Pa) at 25℃, Zhang et al. (2010) |
| InChI | 1S/C7H3Cl2NO/c8-5-1-6(9)3-7(2-5)10-4-11/h1-3H |
| InChIKey | XEFUJGURFLOFAN-UHFFFAOYSA-N |
| SMILES | Clc1cc(Cl)cc(c1)N=C=O |
| LogP (partition coefficient) | 3.88 |
| CAS DataBase Reference | 34893-92-0(CAS DataBase Reference) |
| NIST Chemistry Reference | 3,5-Dichlorophenyl isocyanate(34893-92-0) |
| EPA Substance Registry System | 3,5-Dichlorophenyl isocyanate (34893-92-0) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS06,GHS08,GHS09 |
| Signal word | Danger |
| GHS hazard statements | H315-H317-H319-H330-H334-H335-H411 |
| GHS precautionary statements | P260-P273-P280-P302+P352-P304+P340+P310-P305+P351+P338 |
| Target organs | Respiratory system |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges |
| Hazard symbols | T,T+ |
| Risk statements (R) | 23/24/25-36/37/38-42-26 |
| Safety statements (S) | 26-27-36/37/39-45-38-37/39-28A |
| UN transport number | UN 2250 6.1/PG 2 |
| Water hazard class (WGK) | 3 |
| F | 19-21 |
| TSCA inventory status | TSCA listed |
| Hazard class | 6.1Acute Tox. 1 InhalationAquatic Chronic 2Eye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1ASTOT SE 3 |
| Packing group | II |
| Customs code | 29291090 |
| Storage class | 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials |
| REACH registrations | Active |
| Limited quantities | 0.5 Kg (solid) |
| Excepted quantities | Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml) |
Safety & Regulations
| GHS classification | DangerH301 (27%): Toxic if swallowed [Danger Acute toxicity, oral]P233, P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P342+P316, P361+P364, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 152 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatory information | Status: Active Update: 22-06-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/1925 |
| Hazard Classes and Categories | Acute Tox. 3 (27%) |
| F | 19-21 |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges |
| Water hazard class (WGK) | 3 |
| TSCA inventory status | TSCA listed |
| UN transport number | UN 2250 6.1/PG 2 |
| Customs code | 29291090 |
| Risk statements (R) | 23/24/25-36/37/38-42-26 |
| Signal word | Danger |
| GHS pictogram | GHS06,GHS08,GHS09 |
| Hazard symbols | T,T+ |
| Safety statements (S) | 26-27-36/37/39-45-38-37/39-28A |
| Hazard class | 6.1Acute Tox. 1 InhalationAquatic Chronic 2Eye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1ASTOT SE 3 |
| Storage class | 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials |
| Packing group | II |
| Target organs | Respiratory system |
| GHS hazard statements | H315-H317-H319-H330-H334-H335-H411 |
| Limited quantities | 0.5 Kg (solid) |
| Excepted quantities | Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml) |
| REACH registrations | Active |
| GHS precautionary statements | P260-P273-P280-P302+P352-P304+P340+P310-P305+P351+P338 |
Applications & Uses
Uses
3,5-Dichlorophenyl isocyanate is used as an intermediate for medicine and in iprodione. It is also useful for proteomic research.