HuagongsheHuagongshe Chemistry Print Report · For research reference only
5-Isocyanato-1,3-dioxaindane
5-isocyanatobenzo[d][1,3]dioxole · 5-Isocyanato-1,3-benzodioxole · 1,3-Benzodioxol-5-yl isocyanate · 1,3-Benzodioxole, 5-isocyanato- · 5-isocyanato-2H-1,3-benzodioxole · 1,3-Benzodioxole,5-isocyanato-(9CI) · 1,3-Benzodioxol-5-yl isocyanate 99% · 3,4-(Methylenedioxy)phenyl isocyanate
Identifiers & Physical Properties
| CAS No. | 69922-28-7 |
|---|---|
| Molecular formula | C8H5NO3 |
| Average molar mass | 163.13 g/mol |
| Monoisotopic mass | 163.02694302 g/mol |
| SMILES | O=C=Nc1ccc2c(c1)OCO2 |
| InChIKey | GTTXYMVUACJZRG-UHFFFAOYSA-N |
| PubChem CID | 5223213 |
| EC No. | 626-715-3 |
| DTXSID | DTXSID10411209 |
Chemical & Physical Properties
| XLogP | 2.4 |
|---|---|
| Topological polar surface area | 47.9 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 1 |
| Heavy atoms | 12 |
| Formal charge | 0 |
| Complexity | 212 |
| Melting point | 48-51 °C(lit.) |
| Boiling point | 265.6±29.0 °C(Predicted) |
| Density | 1.36±0.1 g/cm3(Predicted) |
| Flash point | >230 °F |
| Storage conditions | 2-8°C |
| Physical state | fused solid |
| Color | White to faint lemon crystalline |
| InChI | 1S/C8H5NO3/c10-4-9-6-1-2-7-8(3-6)12-5-11-7/h1-3H,5H2 |
| InChIKey | GTTXYMVUACJZRG-UHFFFAOYSA-N |
| SMILES | O=C=Nc1ccc2OCOc2c1 |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07,GHS08 |
| Signal word | Danger |
| GHS hazard statements | H302+H312+H332-H315-H317-H319-H334-H335 |
| GHS precautionary statements | P261-P264-P280-P301+P312-P302+P352+P312-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 |
| Safety statements (S) | 22-26-36 |
| UN transport number | UN 3335 |
| Water hazard class (WGK) | 3 |
| Hazard class | IRRITANT, TOXICAcute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3 |
| Customs code | 29329990 |
| Storage class | 11 - Combustible Solids |
| 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 (100%): 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 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Faceshields, Gloves |
| Water hazard class (WGK) | 3 |
| UN transport number | UN 3335 |
| Customs code | 29329990 |
| Risk statements (R) | 20/21/22-36/37/38 |
| Signal word | Danger |
| GHS pictogram | GHS07,GHS08 |
| Hazard symbols | Xn |
| Safety statements (S) | 22-26-36 |
| Hazard class | IRRITANT, TOXICAcute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3 |
| Storage class | 11 - Combustible Solids |
| Target organs | Respiratory system |
| GHS hazard statements | H302+H312+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+P312-P305+P351+P338 |
Applications & Uses
Uses
3,4-(Methylenedioxy)phenyl isocyanate, an aryl isocyanate, is also known as 5-isocyanato-1,3-benzodioxole.
General Description
3,4-(Methylenedioxy)phenyl isocyanate, an aryl isocyanate, is also known as 5-isocyanato-1,3-benzodioxole.