HuagongsheHuagongshe Chemistry Print Report · For research reference only
1-Isocyanato-4-methoxybenzene
1-Isocyanato-4-methoxybenzene · Benzene, 1-isocyanato-4-methoxy- · p-Anisyl isocyanate · 4-Anisyl isocyanate · 4-Methoxyphenyl isoc · 4-Methoxyphenyl isocyate · P-METHOXYPHENYL ISOCYANATE · p-Methoxyphenyl 1socyanate
Identifiers & Physical Properties
| CAS No. | 5416-93-3 |
|---|---|
| Molecular formula | C8H7NO2 |
| Average molar mass | 149.15 g/mol |
| Monoisotopic mass | 149.04767846 g/mol |
| SMILES | COc1ccc(N=C=O)cc1 |
| InChIKey | FMDGXCSMDZMDHZ-UHFFFAOYSA-N |
| PubChem CID | 79443 |
| EC No. | 226-513-1 |
| DTXSID | DTXSID6063854 |
Chemical & Physical Properties
| XLogP | 3 |
|---|---|
| Topological polar surface area | 38.7 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 2 |
| Heavy atoms | 11 |
| Formal charge | 0 |
| Complexity | 155 |
| SpringerMaterials Properties | Chemical shift |
| Melting point | 101 °C |
| Boiling point | 106-110 °C16 mm Hg(lit.) |
| Density | 1.151 g/mL at 25 °C(lit.) |
| Refractive index | n20/D 1.548(lit.) |
| Flash point | 209 °F |
| Storage conditions | under inert gas (nitrogen or Argon) at 2-8°C |
| Solubility | soluble in Chloroform, Methanol |
| Physical state | Liquid |
| Specific gravity | 1.151 |
| Color | Clear colorless |
| Sensitivity | Moisture Sensitive |
| BRN | 471920 |
| InChI | 1S/C8H7NO2/c1-11-8-4-2-7(3-5-8)9-6-10/h2-5H,1H3 |
| InChIKey | FMDGXCSMDZMDHZ-UHFFFAOYSA-N |
| SMILES | COc1ccc(cc1)N=C=O |
| CAS DataBase Reference | 5416-93-3(CAS DataBase Reference) |
| FDA UNII | C50O5096NC |
| NIST Chemistry Reference | P-methoxy phenyl isocyanate(5416-93-3) |
| EPA Substance Registry System | Benzene, 1-isocyanato-4-methoxy- (5416-93-3) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS05,GHS07,GHS08 |
| Signal word | Danger |
| GHS hazard statements | H302+H312+H332-H314-H317-H334 |
| GHS precautionary statements | P261-P280-P301+P312-P303+P361+P353-P304+P340+P310-P305+P351+P338 |
| Personal protective equipment (PPE) | Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter |
| Hazard symbols | C,Xi |
| Risk statements (R) | 20/21/22-34-36/37/38 |
| Safety statements (S) | 26-36/37/39-45-37/39 |
| UN transport number | UN 2206 6.1/PG 3 |
| Water hazard class (WGK) | 3 |
| F | 10-21 |
| TSCA inventory status | TSCA listed |
| Hazard class | 6.1Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Resp. Sens. 1Skin Corr. 1BSkin Sens. 1 |
| Packing group | III |
| Customs code | 29291090 |
| Storage class | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
| Limited quantities | 5.0 L (1.3 gallons) (liquid) or 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 (97.9%): Harmful if swallowed [Warning Acute toxicity, oral]P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P363, P403, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 48 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (97.9%) |
| F | 10-21 |
| Personal protective equipment (PPE) | Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter |
| Water hazard class (WGK) | 3 |
| TSCA inventory status | TSCA listed |
| UN transport number | UN 2206 6.1/PG 3 |
| Customs code | 29291090 |
| Risk statements (R) | 20/21/22-34-36/37/38 |
| Signal word | Danger |
| GHS pictogram | GHS05,GHS07,GHS08 |
| Hazard symbols | C,Xi |
| Safety statements (S) | 26-36/37/39-45-37/39 |
| Hazard class | 6.1Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Resp. Sens. 1Skin Corr. 1BSkin Sens. 1 |
| Storage class | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
| Packing group | III |
| GHS hazard statements | H302+H312+H332-H314-H317-H334 |
| Limited quantities | 5.0 L (1.3 gallons) (liquid) or 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-P280-P301+P312-P303+P361+P353-P304+P340+P310-P305+P351+P338 |
Applications & Uses
Uses
4-Methoxyphenyl isocyanate has been used in the preparation of:6H-indolo[2,3-b]quinolines1-[2-(2-furyl)-8-methyl-9-substituted-8H-pyrazolo[4,3-e]-1,2,4-triazolo[1,5-c] pyrimidin-5-yl]-3-(4-methoxyphenyl)urea
General Description
Cyclotrimerization of 4-methoxyphenyl isocyanate by CO2-protected N-heterocyclic carbenes based on tetrahydropyrimidin-2-ylidenes has been reported.