HuagongsheHuagongshe Chemistry Print Report · For research reference only
3-Cyano-7-methoxycoumarin
3-Cyano-7-methoxycoumarin · 7-Methoxy-2-oxo-2H-chromene-3-carbonitrile · 2H-1-Benzopyran-3-carbonitrile, 7-methoxy-2-oxo-
Identifiers & Physical Properties
| CAS No. | 13229-92-0 |
|---|---|
| Molecular formula | C11H7NO3 |
| Average molar mass | 201.18 g/mol |
| Monoisotopic mass | 201.04259308 g/mol |
| SMILES | COc1ccc2cc(C#N)c(=O)oc2c1 |
| InChIKey | GGAFPIBJPYCFGR-UHFFFAOYSA-N |
| PubChem CID | 688917 |
| ChEMBL | CHEMBL1330513 |
| EC No. | 634-352-7 |
| DTXSID | DTXSID00350996 |
Chemical & Physical Properties
| XLogP | 1.8 |
|---|---|
| Topological polar surface area | 59.3 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 1 |
| Heavy atoms | 15 |
| Formal charge | 0 |
| Complexity | 352 |
| Melting point | 210-212 °C |
| Boiling point | 389.4±42.0 °C(Predicted) |
| Density | 1.34±0.1 g/cm3(Predicted) |
| Storage conditions | 2-8°C |
| Physical state | solid |
| Color | pale yellow |
| InChI | 1S/C11H7NO3/c1-14-9-3-2-7-4-8(6-12)11(13)15-10(7)5-9/h2-5H,1H3 |
| InChIKey | GGAFPIBJPYCFGR-UHFFFAOYSA-N |
| SMILES | COc1ccc2C=C(C#N)C(=O)Oc2c1 |
| UNSPSC Code | 12161501 |
| NACRES | NA.77 |
| GHS pictogram | GHS06 |
| Signal word | Danger |
| GHS hazard statements | H301-H312-H315-H319-H332-H335 |
| GHS precautionary statements | P261-P280-P301+P310-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) | 26-36/37/39 |
| UN transport number | UN 2811 6.1/PG 3 |
| Water hazard class (WGK) | 3 |
| Customs code | 2932209090 |
| Storage class | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
| Hazard class | Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
Safety & Regulations
| GHS classification | DangerH301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 3 (100%) |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Faceshields, Gloves |
| Water hazard class (WGK) | 3 |
| UN transport number | UN 2811 6.1/PG 3 |
| Customs code | 2932209090 |
| Risk statements (R) | 20/21/22-36/37/38 |
| Signal word | Danger |
| GHS pictogram | GHS06 |
| Hazard symbols | Xn |
| Safety statements (S) | 26-36/37/39 |
| Storage class | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
| Target organs | Respiratory system |
| GHS hazard statements | H301-H312-H315-H319-H332-H335 |
| Hazard class | Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| GHS precautionary statements | P261-P280-P301+P310-P305+P351+P338 |
Applications & Uses
Uses
3-Cyano-7-methoxycoumarin can be used as a fluorophore in cytochrome P450 (CYP)-based fluorescent assays.