HuagongsheHuagongshe Chemistry Print Report · For research reference only
2,6-Dimethylbenzoic acid
2,6-DiMethybenzoic acid · VIC-M-XYLYLIC ACID · RARECHEM AL BO 0401 · TIMTEC-BB SBB007881 · 2,6-dimethyl-benzoicaci · 2,6－dimetnylbenzoic acid · 2,6-DIMETHYLBENZOIC ACID · M-XYLENE-2-CARBOXYLIC ACID
Identifiers & Physical Properties
| CAS No. | 632-46-2 |
|---|---|
| Molecular formula | C9H10O2 |
| Average molar mass | 150.17 g/mol |
| Monoisotopic mass | 150.06807956 g/mol |
| SMILES | Cc1cccc(C)c1C(=O)O |
| InChIKey | HCBHQDKBSKYGCK-UHFFFAOYSA-N |
| PubChem CID | 12439 |
| ChEBI | CHEBI:64827 |
| EC No. | 211-177-0 |
| DTXSID | DTXSID10212551 |
Chemical & Physical Properties
| XLogP | 2.2 |
|---|---|
| Topological polar surface area | 37.3 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 1 |
| Heavy atoms | 11 |
| Formal charge | 0 |
| Complexity | 144 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| LogP (partition coefficient) | 2.21 |
| Melting point | 114-116 °C (lit.) |
| Boiling point | 160 °C / 17mmHg |
| Density | 1.0937 (estimate) |
| Refractive index | 1.5236 (estimate) |
| Storage conditions | Sealed in dry,Room Temperature |
| Physical state | Crystalline Powder |
| pKa (acidity coefficient) | pKa: 3.362(25°C) |
| Color | White to pale cream |
| BRN | 1863791 |
| InChI | InChI=1S/C9H10O2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) |
| InChIKey | HCBHQDKBSKYGCK-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=C(C)C=CC=C1C |
| LogP (partition coefficient) | 2.210 |
| CAS DataBase Reference | 632-46-2(CAS DataBase Reference) |
| EWG's Food Scores | 1 |
| NIST Chemistry Reference | Benzoic acid, 2,6-dimethyl-(632-46-2) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H335-H315-H319 |
| GHS precautionary statements | P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280g-P305+P351+P338 |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 26-36-24/25 |
| Water hazard class (WGK) | 3 |
| RTECS number | DG8734010 |
| Customs code | 29163900 |
| 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatory information | Benzoic acid, 2,6-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| RTECS number | DG8734010 |
| Customs code | 29163900 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 26-36-24/25 |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H335-H315-H319 |
| GHS precautionary statements | P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280g-P305+P351+P338 |
Applications & Uses
Uses
Benzoic acid derivative used in the preparation of antiinflammatory and antirheumatic agents. A potential geothermal tracer.
Uses
2,6-Dimethylbenzoic acid is a benzoic acid derivative used in the preparation of antiinflammatory and antirheumatic agents. And it is also a potential geothermal tracer.
General Description
Crystal structure of 2,6-dimethylbenzoic acid was studied by three-dimensional X-ray methods.