HuagongsheHuagongshe Chemistry Print Report · For research reference only
Benzoyl chloride, 3,4,5-trimethoxy-
SKL1322 · AKOS BBS-00003922 · Troxipide Impurity 2 · Trimethylgalloyl chloride · Tri-O-methylgalloyl chloride · 3,4,5-trimethoxy-benzoylchlorid · 3,4,5-TRIMETHOXYBENZOYL CHLORIDE · Benzoyl chloride, 3,4,5-trimethoxy-
Identifiers & Physical Properties
| CAS No. | 4521-61-3 |
|---|---|
| Molecular formula | C10H11ClO4 |
| Average molar mass | 230.64 g/mol |
| Monoisotopic mass | 230.03458651 g/mol |
| SMILES | COc1cc(C(=O)Cl)cc(OC)c1OC |
| InChIKey | BUHYMJLFRZAFBF-UHFFFAOYSA-N |
| PubChem CID | 78282 |
| EC No. | 224-851-4 |
| DTXSID | DTXSID2063507 |
Chemical & Physical Properties
| XLogP | 2.3 |
|---|---|
| Topological polar surface area | 44.8 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 4 |
| Heavy atoms | 15 |
| Formal charge | 0 |
| Complexity | 207 |
| SpringerMaterials Properties | Nuclear quadrupole resonance spectroscopy |
| Melting point | 81-84 °C (lit.) |
| Boiling point | 185 °C/18 mmHg (lit.) |
| Density | 1,214 g/cm3 |
| Refractive index | 1.4571 (estimate) |
| Flash point | 185°C/18mm |
| Storage conditions | 2-8°C |
| Solubility | soluble in Toluene |
| Physical state | powder to crystal |
| Color | White to Orange to Green |
| Sensitivity | Moisture Sensitive |
| BRN | 403117 |
| InChI | 1S/C10H11ClO4/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3 |
| InChIKey | BUHYMJLFRZAFBF-UHFFFAOYSA-N |
| SMILES | COc1cc(cc(OC)c1OC)C(Cl)=O |
| LogP (partition coefficient) | 2.400 (est) |
| CAS DataBase Reference | 4521-61-3(CAS DataBase Reference) |
| NIST Chemistry Reference | 3,4,5-Trimethoxybenzoyl chloride(4521-61-3) |
| EPA Substance Registry System | Benzoyl chloride, 3,4,5-trimethoxy- (4521-61-3) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS05,GHS07 |
| Signal word | Danger |
| GHS hazard statements | H314-H335 |
| GHS precautionary statements | P260-P271-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338 |
| Target organs | Respiratory system |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges |
| Hazard symbols | C |
| Risk statements (R) | 14-34-37 |
| Safety statements (S) | 26-36/37/39-45 |
| UN transport number | UN 3261 8/PG 2 |
| Water hazard class (WGK) | 1 |
| F | 9-21 |
| TSCA inventory status | TSCA listed |
| Hazard class | 8Skin Corr. 1BSTOT SE 3 |
| Packing group | II |
| Customs code | 29189900 |
| Storage class | 8A - Combustible corrosive hazardous materials |
| REACH registrations | Active |
Safety & Regulations
| GHS classification | DangerH314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatory information | Status: Active Update: 15-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24801 |
| Hazard Classes and Categories | Skin Corr. 1B (100%) |
| F | 9-21 |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges |
| Water hazard class (WGK) | 1 |
| TSCA inventory status | TSCA listed |
| UN transport number | UN 3261 8/PG 2 |
| Customs code | 29189900 |
| Risk statements (R) | 14-34-37 |
| Signal word | Danger |
| GHS pictogram | GHS05,GHS07 |
| Hazard symbols | C |
| Safety statements (S) | 26-36/37/39-45 |
| Hazard class | 8Skin Corr. 1BSTOT SE 3 |
| Storage class | 8A - Combustible corrosive hazardous materials |
| Packing group | II |
| Target organs | Respiratory system |
| GHS hazard statements | H314-H335 |
| REACH registrations | Active |
| GHS precautionary statements | P260-P271-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338 |
Applications & Uses
Uses
3,4,5-Trimethoxybenzoyl Chloride is used as a reagent in the synthesis of 2-methyl-8-(3,4,5-trimethoxybenzamido)-1,2,3,4-tetrahydroisoquinoline and its analogs which display great antihypertensive activity.