HuagongsheHuagongshe Chemistry Print Report · For research reference only
2,5-Dimethoxyaniline
C2H11NO2 · c.i.35811 · AURORA KA-673 · AKOS BBS-00003545 · TIMTEC-BB SBB007581 · 2,5-dimethoxy-anilin · 2,5-DIMETHOXYANILINE · DIMETHOXYANILINE(2,5-)
Identifiers & Physical Properties
| CAS No. | 102-56-7 |
|---|---|
| Molecular formula | C8H11NO2 |
| Average molar mass | 153.18 g/mol |
| Monoisotopic mass | 153.07897859 g/mol |
| SMILES | COc1ccc(OC)c(N)c1 |
| InChIKey | NAZDVUBIEPVUKE-UHFFFAOYSA-N |
| PubChem CID | 7613 |
| ChEMBL | CHEMBL1616799 |
| EC No. | 203-040-9 |
| DTXSID | DTXSID4059257 |
Chemical & Physical Properties
| XLogP | 1.2 |
|---|---|
| Topological polar surface area | 44.5 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 2 |
| Heavy atoms | 11 |
| Formal charge | 0 |
| Complexity | 119 |
| Chemical classes | Nitrogen Compounds -> Amines, Aromatic |
| SpringerMaterials Properties | Density |
| LogP (partition coefficient) | 1.2 |
| Vapor pressure | 0.00828 [mmHg]0.19Pa at 20℃ |
| Physical Description | Brown powder[Alfa Aesar MSDS] |
| Melting point | 78-80 °C (lit.) |
| Boiling point | 140 °C (7 mmHg) |
| Density | 1.1577 (rough estimate) |
| Refractive index | 1.4770 (estimate) |
| Flash point | 130 °C |
| Storage conditions | Keep in dark place,Inert atmosphere,Room temperature |
| Solubility | soluble in Methanol4 g/L (40 ºC) |
| pKa (acidity coefficient) | 4.12±0.10(Predicted) |
| Physical state | Crystalline Powder or Lumps |
| Color | Gray to dark brown |
| BRN | 776823 |
| InChI | 1S/C8H11NO2/c1-10-6-3-4-8(11-2)7(9)5-6/h3-5H,9H2,1-2H3 |
| InChIKey | NAZDVUBIEPVUKE-UHFFFAOYSA-N |
| SMILES | COc1ccc(OC)c(N)c1 |
| LogP (partition coefficient) | 1.16 at 23℃ and pH6.5-7.5 |
| CAS DataBase Reference | 102-56-7(CAS DataBase Reference) |
| EWG's Food Scores | 1 |
| FDA UNII | V3Z5U3FL10 |
| EPA Substance Registry System | Benzenamine, 2,5-dimethoxy- (102-56-7) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302 |
| GHS precautionary statements | P301+P312+P330 |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges |
| Hazard symbols | T,Xi,Xn |
| Risk statements (R) | 25-36/37/38-20/21/22-23/24/25 |
| Safety statements (S) | 45-36/37/39-26-22 |
| UN transport number | UN 2811 6.1/PG 3 |
| Water hazard class (WGK) | 1 |
| RTECS number | BX4375000 |
| F | 8-10-23 |
| Hazard Note | Toxic/Irritant |
| TSCA inventory status | TSCA listed |
| Hazard class | 6.1Acute Tox. 4 Oral |
| Packing group | III |
| Customs code | 29214200 |
| Storage class | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
| Toxicity | bird - wild,LD50,oral,100mg/kg (100mg/kg),Toxicology and Applied Pharmacology. Vol. 21, Pg. 315, 1972. |
| REACH registrations | Active |
Safety & Regulations
| GHS classification | DangerH301 (88.5%): Toxic if swallowed [Danger Acute toxicity, oral]P260, P264, P270, P301+P316, P301+P317, P319, P321, P330, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 52 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatory information | Chemical: Benzenamine, 2,5-dimethoxy-Status: Active Update: 27-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/5256Benzenamine, 2,5-dimethoxy-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazards summary | Causes somnolence, methemoglobinemia, liver and kidney changes, and general anesthesia in acute oral studies of mice[RTECS] May cause irritationMay induce methemoglobinemiaToxic by ingestion, inhalation, and skin absorptionProlonged or repeated exposure may cause organ injury[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Acute Tox. 3 (88.5%) |
| Adverse effects | Neurotoxin - Other CNS neurotoxin |
| F | 8-10-23 |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges |
| Water hazard class (WGK) | 1 |
| TSCA inventory status | TSCA listed |
| RTECS number | BX4375000 |
| UN transport number | UN 2811 6.1/PG 3 |
| Customs code | 29214200 |
| Toxicity | bird - wild,LD50,oral,100mg/kg (100mg/kg),Toxicology and Applied Pharmacology. Vol. 21, Pg. 315, 1972. |
| Risk statements (R) | 25-36/37/38-20/21/22-23/24/25 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | T,Xi,Xn |
| hazard_note | Toxic/Irritant |
| Safety statements (S) | 45-36/37/39-26-22 |
| Hazard class | 6.1Acute Tox. 4 Oral |
| Storage class | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
| Packing group | III |
| GHS hazard statements | H302 |
| REACH registrations | Active |
| GHS precautionary statements | P301+P312+P330 |
Applications & Uses
Uses
2,5-Dimethoxyaniline is used as a laccase inducer which immobilizes the enzyme laccase from Trumetes versicolor.