HuagongsheHuagongshe Chemistry Print Report · For research reference only
2,4-Dimethoxybenzoic acid
2,4-Dimethoxybenzoic · 4-DiMethoxybenzoic acid · 2,4-dimethoxy-benzoicaci · NSC 6316 · 2,4-Dimethoxybe · RARECHEM AL BO 0028 · 2,4-dimethoxybenzoate · DIMETHOXYBENZOIC-2,4 ACID
Identifiers & Physical Properties
| CAS No. | 91-52-1 |
|---|---|
| Molecular formula | C9H10O4 |
| Average molar mass | 182.17 g/mol |
| Monoisotopic mass | 182.0579088 g/mol |
| SMILES | COc1ccc(C(=O)O)c(OC)c1 |
| InChIKey | GPVDHNVGGIAOQT-UHFFFAOYSA-N |
| PubChem CID | 7052 |
| ChEMBL | CHEMBL463921 |
| EC No. | 202-074-1 |
| DTXSID | DTXSID1059026 |
Chemical & Physical Properties
| XLogP | 1.6 |
|---|---|
| Topological polar surface area | 55.8 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 3 |
| Heavy atoms | 13 |
| Formal charge | 0 |
| Complexity | 180 |
| SpringerMaterials Properties | Boiling point |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Melting point | 107-109 °C (lit.) |
| Boiling point | 275.56°C (rough estimate) |
| Density | 1.2481 (rough estimate) |
| Refractive index | 1.4500 (estimate) |
| Storage conditions | Sealed in dry,Room Temperature |
| Physical state | Powder |
| pKa (acidity coefficient) | 4.36±0.10(Predicted) |
| Color | White to off-white |
| Solubility | slightly soluble |
| BRN | 2210860 |
| InChI | 1S/C9H10O4/c1-12-6-3-4-7(9(10)11)8(5-6)13-2/h3-5H,1-2H3,(H,10,11) |
| InChIKey | GPVDHNVGGIAOQT-UHFFFAOYSA-N |
| SMILES | COc1ccc(C(O)=O)c(OC)c1 |
| LogP (partition coefficient) | 1.588 (est) |
| CAS DataBase Reference | 91-52-1(CAS DataBase Reference) |
| FDA UNII | 5699CY3NQJ |
| NIST Chemistry Reference | Benzoic acid, 2,4-dimethoxy-(91-52-1) |
| EPA Substance Registry System | Benzoic acid, 2,4-dimethoxy- (91-52-1) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P305+P351+P338-P280g-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 26-37/39-36 |
| Water hazard class (WGK) | 3 |
| TSCA inventory status | TSCA listed |
| Customs code | 29189090 |
| Storage class | 11 - Combustible Solids |
Safety & Regulations
| GHS classification | WarningH315 (97.8%): 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatory information | Benzoic acid, 2,4-dimethoxy-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (97.8%) |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| TSCA inventory status | TSCA listed |
| Customs code | 29189090 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 26-37/39-36 |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P305+P351+P338-P280g-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 |
Applications & Uses
Uses
Yttrium and heavy lanthanide complexes is synthesised with 2, 4-dimethoxybenzoic acid and thermal and spectral features is studied. In the case of the electron-rich aromatic system 2,4-dimethoxybenzoic acid reduction of the intermediate HOBt ester is slow, and good.