HuagongsheHuagongshe Chemistry Print Report · For research reference only
3,4,5-Trimethoxyphenylacetic acid
3,4,5-TrimethoxyphenyL · TIMTEC-BB SBB003317 · RARECHEM AL BO 0126 · LABOTEST-BB LT00454740 · Laudanosine intermediate · TriMethoxyphenylaceticaci · 3,4,5-Trimethoxyphenylacetic · 5-TriMethoxyphenylacetic acid
Identifiers & Physical Properties
| CAS No. | 951-82-6 |
|---|---|
| Molecular formula | C11H14O5 |
| Average molar mass | 226.23 g/mol |
| Monoisotopic mass | 226.08412355 g/mol |
| SMILES | COc1cc(CC(=O)O)cc(OC)c1OC |
| InChIKey | DDSJXCGGOXKGSJ-UHFFFAOYSA-N |
| PubChem CID | 70372 |
| ChEMBL | CHEMBL4438899 |
| ChEBI | CHEBI:125676 |
| EC No. | 213-456-2 |
| DTXSID | DTXSID60241755 |
Chemical & Physical Properties
| XLogP | 0.9 |
|---|---|
| Topological polar surface area | 65 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 5 |
| Rotatable bonds | 5 |
| Heavy atoms | 16 |
| Formal charge | 0 |
| Complexity | 216 |
| Chemical classes | Other Classes -> Organic Acids |
| Physical Description | Beige crystalline solid[Sigma-Aldrich MSDS] |
| Melting point | 117-120 °C (lit.) |
| Boiling point | 327.83°C (rough estimate) |
| Density | 1.2668 (rough estimate) |
| Refractive index | 1.5140 (estimate) |
| Storage conditions | Sealed in dry,Room Temperature |
| Solubility | Chloroform (Slightly), Methanol (Slightly)SOLUBLE |
| pKa (acidity coefficient) | 4.23±0.10(Predicted) |
| Physical state | Crystalline Powder |
| Color | White to cream |
| BRN | 2697844 |
| InChI | InChI=1S/C11H14O5/c1-14-8-4-7(6-10(12)13)5-9(15-2)11(8)16-3/h4-5H,6H2,1-3H3,(H,12,13) |
| InChIKey | DDSJXCGGOXKGSJ-UHFFFAOYSA-N |
| SMILES | C1(CC(O)=O)=CC(OC)=C(OC)C(OC)=C1 |
| CAS DataBase Reference | 951-82-6(CAS DataBase Reference) |
| FDA UNII | K1HZ43C68Y |
| NIST Chemistry Reference | 3,4,5-Trimethoxyphenylacetic acid(951-82-6) |
| 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) | dust mask type N95 (US), Eyeshields, Gloves |
| Hazard symbols | Xi |
| Risk statements (R) | 38-36/37/38-22 |
| Safety statements (S) | 22-24/25-37/39-26 |
| Water hazard class (WGK) | 3 |
| Hazard Note | Irritant |
| Customs code | 29189090 |
| 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 48 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatory information | Benzeneacetic acid, 3,4,5-trimethoxy-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazards summary | A skin irritant[Sigma-Aldrich MSDS] See 3-Methoxyphenylacetic acid and 2-Methoxyphenylacetic acid. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| Customs code | 29189090 |
| Risk statements (R) | 38-36/37/38-22 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| hazard_note | Irritant |
| Safety statements (S) | 22-24/25-37/39-26 |
| 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
3,4,5-Trimethoxyphenylacetic Acid is a reagent in the preparation of 3-phenylcoumarins as antidepressant agents.