HuagongsheHuagongshe Chemistry Print Report · For research reference only
3-Phenoxypropionic acid
3-PHENOXYPROPANOIC ACID · AKOS BC-0462 · AKOS BBS-00006237 · 3-Phenoxypropionic · TIMTEC-BB SBB003895 · 3-phenoxypropanoate · RARECHEM AL BO 1278 · OTAVA-BB BB0125160240
Identifiers & Physical Properties
| CAS No. | 7170-38-9 |
|---|---|
| Molecular formula | C9H10O3 |
| Average molar mass | 166.17 g/mol |
| Monoisotopic mass | 166.06299418 g/mol |
| SMILES | O=C(O)CCOc1ccccc1 |
| InChIKey | BUSOTUQRURCMCM-UHFFFAOYSA-N |
| PubChem CID | 81596 |
| ChEBI | CHEBI:169989 |
| EC No. | 230-518-4 |
| DTXSID | DTXSID10221921 |
Chemical & Physical Properties
| XLogP | 1.5 |
|---|---|
| Topological polar surface area | 46.5 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 4 |
| Heavy atoms | 12 |
| Formal charge | 0 |
| Complexity | 139 |
| Melting point | 97.5 °C98-100 °C (lit.) |
| Physical Description | Solid |
| Boiling point | 235-245 °C (lit.) |
| Density | 1.1708 (rough estimate) |
| Refractive index | 1.5184 (estimate) |
| Flash point | 243-245°C |
| Storage conditions | Sealed in dry,Room Temperature |
| Physical state | powder to crystal |
| pKa (acidity coefficient) | 4.12±0.10(Predicted) |
| Color | White to Almost white |
| BRN | 1638040 |
| InChI | InChI=1S/C9H10O3/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) |
| InChIKey | BUSOTUQRURCMCM-UHFFFAOYSA-N |
| SMILES | C(O)(=O)CCOC1=CC=CC=C1 |
| CAS DataBase Reference | 7170-38-9(CAS DataBase Reference) |
| NIST Chemistry Reference | 3-Phenoxypropionic acid(7170-38-9) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P280a-P304+P340-P305+P351+P338-P405-P501a |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type N95 (US) |
| Hazard symbols | C |
| Risk statements (R) | 34 |
| Safety statements (S) | 24/25-45-36/37/39-27-26 |
| Water hazard class (WGK) | 3 |
| Hazard class | IRRITANT |
| Customs code | 29189990 |
| Storage class | 11 - Combustible Solids |
Safety & Regulations
| GHS classification | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type N95 (US) |
| Water hazard class (WGK) | 3 |
| Customs code | 29189990 |
| Risk statements (R) | 34 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | C |
| Safety statements (S) | 24/25-45-36/37/39-27-26 |
| Hazard class | IRRITANT |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P280a-P304+P340-P305+P351+P338-P405-P501a |
Applications & Uses
Uses
3-Phenoxypropionic acid is a carboxylic acid derivative that can be used as an intermediate in pharmaceutical and chemical synthesis.