HuagongsheHuagongshe Chemistry Print Report · For research reference only
4-Hydroxy-3-methoxybenzonitrile
AKOS B004154 · VANILO NITRILE · VANILLONITRILE · 4-Hydroxy-3-methoxyb · 4-Cyano-2-methoxyphenol · 2-methyl-3-phenyl-3-pentanol · 3-Methoxy-4-Hydroxybenzonitrle · 4-Hydroxy-3-Methoxybenzonitile
Identifiers & Physical Properties
| CAS No. | 4421-08-3 |
|---|---|
| Molecular formula | C8H7NO2 |
| Average molar mass | 149.15 g/mol |
| Monoisotopic mass | 149.04767846 g/mol |
| SMILES | COc1cc(C#N)ccc1O |
| InChIKey | QJRWLNLUIAJTAD-UHFFFAOYSA-N |
| PubChem CID | 78135 |
| EC No. | 224-589-0 |
| DTXSID | DTXSID20196070 |
Chemical & Physical Properties
| XLogP | 0.5 |
|---|---|
| Topological polar surface area | 53.3 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 1 |
| Heavy atoms | 11 |
| Formal charge | 0 |
| Complexity | 172 |
| Melting point | 85-87 °C (lit.) |
| Boiling point | 270.21°C (rough estimate) |
| Density | 1.2517 (rough estimate) |
| Refractive index | 1.5320 (estimate) |
| Storage conditions | Sealed in dry,Room Temperature |
| Physical state | powder to crystal |
| pKa (acidity coefficient) | 7.84±0.18(Predicted) |
| Color | White to Light yellow to Light orange |
| InChI | 1S/C8H7NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,1H3 |
| InChIKey | QJRWLNLUIAJTAD-UHFFFAOYSA-N |
| SMILES | COc1cc(ccc1O)C#N |
| LogP (partition coefficient) | 1.551 (est) |
| CAS DataBase Reference | 4421-08-3(CAS DataBase Reference) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302+H312+H332-H315-H319-H335 |
| GHS precautionary statements | P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338 |
| Target organs | Respiratory system |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Hazard symbols | Xn |
| Risk statements (R) | 20/21/22-36/37/38 |
| Safety statements (S) | 26-37/39-36/37/39 |
| UN transport number | 3439 |
| Water hazard class (WGK) | 3 |
| Hazard class | 6.1Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Packing group | III |
| Customs code | 29269090 |
| Storage class | 11 - Combustible Solids |
Safety & Regulations
| GHS classification | WarningH302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 45 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 (97.8%) |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| UN transport number | 3439 |
| Customs code | 29269090 |
| Risk statements (R) | 20/21/22-36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xn |
| Safety statements (S) | 26-37/39-36/37/39 |
| Hazard class | 6.1Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Storage class | 11 - Combustible Solids |
| Packing group | III |
| Target organs | Respiratory system |
| GHS hazard statements | H302+H312+H332-H315-H319-H335 |
| GHS precautionary statements | P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338 |
Applications & Uses
Uses
4-Hydroxy-3-methoxybenzonitrile was used in the synthesis of 1,5-bis(4-cyano-2-methoxyphenoxy)-3-oxapentane.
General Description
4-Hydroxy-3-methoxybenzonitrile on treatment with sodium perborate yields 4-hydroxy-3-methoxybenzamide.