Dimethyl pyridine-2,6-carboxylate
DIMETHYL PYRIDINE-2,6-DICARBOXYLATE · 20g · dimethyl pyridine-2,6-carboxylate · 2,6-Pyridine Dicarboxylic Acid Methyl Ester · 2,6-PYRIDINEDICARBOXYLIC ACID DIMETHYL ESTER · Pyridine-2,6-dicarboxylic acid dimethyl ester · AKOS 90661 · 20G/100G/1KG
식별자 및 물리적 특성
| CAS No. | 5453-67-8 |
|---|---|
| 분자식 | C9H9NO4 |
| 평균 분자량 | 195.17 g/mol |
| 단동위원소 질량 | 195.05315777 g/mol |
| SMILES | COC(=O)c1cccc(C(=O)OC)n1 |
| InChIKey | SNQQJEJPJMXYTR-UHFFFAOYSA-N |
| PubChem CID | 79549 |
| ChEMBL | CHEMBL72405 |
| EC No. | 226-697-3 |
| DTXSID | DTXSID40202940 |
화학 및 물리적 성질
| XLogP | 1.2 |
|---|---|
| 극성 표면적 | 65.5 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 5 |
| 회전 가능 결합 수 | 4 |
| 무거운 원자 수 | 14 |
| 형식 전하 | 0 |
| 복잡도 | 207 |
| 녹는점 | 121-125 °C(lit.) |
| 끓는 점 | 100 °C(Press: 0.005 Torr) |
| 밀도 | 1.231±0.06 g/cm3(Predicted) |
| 저장 조건 | Inert atmosphere,Room Temperature |
| 용해도 | 클로로포름에 용해됨 |
| pKa(산도 계수) | -0.46±0.10(Predicted) |
| 물리적 상태 | 고체 |
| 색상 | 회백색 |
| 용해도 | 물에 용해됨(14g/L)(25°C). 클로로포름에 용해됩니다. |
| InChI | InChI=1S/C9H9NO4/c1-13-8(11)6-4-3-5-7(10-6)9(12)14-2/h3-5H,1-2H3 |
| InChIKey | SNQQJEJPJMXYTR-UHFFFAOYSA-N |
| SMILES | C1(C(OC)=O)=NC(C(OC)=O)=CC=C1 |
화학적 성질
Off-White Solid
안전 및 규제
| GHS 분류 | DangerH315 (90.9%): Causes skin irritation [Warning Skin corrosion/irritation]H318 (90.9%): Causes serious eye damage [Danger Serious eye damage/eye irritation]H335 (90.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (90.9%)Eye Dam. 1 (90.9%)STOT SE 3 (90.9%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 29333990 |
| 위험 문구(R) | 37/38-41 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-39 |
| 위험 등급 | Eye Dam. 1Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
Dimethyl 2,6-pyridinedicarboxylate may be used in the synthesis of:ditopic macrocycle having two xylyl rings linked by diethylene glycol and 2,6-pyridinediamide spacers, which acts as host molecule capable of forming complexes with diphenylurea derivativesN,N′-bis(2-aminoethyl)dipicoloinic acid diamide Schiff base1,1′-(2,6-bispyridyl)bis-3-(9-ethylcarbazole-3-yl)-1,3-propanedione
일반 설명
The standard molar enthalpy of formation for dimethyl 2,6-pyridinedicarboxylate (dimethylpyridine-2,6-dicarboxylate) has been calculated from the standard molar enthalpy of combustion, which was measured by a static bomb calorimeter.