메틸1-하이드록시-2-NAPHTHOATE
메틸1-하이드록시-2-NAPHTHOATE · AON METHYL ESTER · RARECHEM AL BF 0359 · Methyl 1-hydroxy-2-naphthoate · Methyl 1-hydroxy-2-naphthoate 98% · 1-HYDROXY-2-NAPTHOIC ACID METHYL ESTER · 1-HYDROXY-2-NAPHTHOIC ACID METHYL ESTER · methyl 1-hydroxynaphthalene-2-carboxylate
식별자 및 물리적 특성
| CAS No. | 948-03-8 |
|---|---|
| 분자식 | C12H10O3 |
| 평균 분자량 | 202.21 g/mol |
| 단동위원소 질량 | 202.06299418 g/mol |
| SMILES | COC(=O)c1ccc2ccccc2c1O |
| InChIKey | HMIBDRSTVGFJPB-UHFFFAOYSA-N |
| PubChem CID | 70358 |
| EC No. | 213-434-2 |
| DTXSID | DTXSID8061341 |
| 현지명 | 메틸1-하이드록시-2-NAPHTHOATE |
화학 및 물리적 성질
| XLogP | 3.2 |
|---|---|
| 극성 표면적 | 46.5 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 15 |
| 형식 전하 | 0 |
| 복잡도 | 239 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| 녹는점 | 76-80 °C (lit.) |
| 끓는 점 | 330.5±15.0 °C(Predicted) |
| 밀도 | 1.264±0.06 g/cm3(Predicted) |
| 저장 조건 | 2-8°C, stored under nitrogen |
| pKa(산도 계수) | 8.09±0.50(Predicted) |
| InChI | InChI=1S/C12H10O3/c1-15-12(14)10-7-6-8-4-2-3-5-9(8)11(10)13/h2-7,13H,1H3 |
| InChIKey | HMIBDRSTVGFJPB-UHFFFAOYSA-N |
| SMILES | C1(O)=C2C(C=CC=C2)=CC=C1C(OC)=O |
| EPA | 2-Naphthalenecarboxylic acid, 1-hydroxy-, methyl ester (948-03-8) |
안전 및 규제
| GHS 분류 | 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 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 관세 코드 | 2918290090 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36 |
| 위험 등급 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
Methyl 1-hydroxy-2-naphthoate may be used as a starting reagent for the synthesis of axially chiral benzimidazole derivatives.It may also be employed in the synthesis of the following aza-mollugin derivatives: azamollugin2-desmethyl-azamollugin 2,2-didesmethyl-azamollugin
일반 설명
The asymmetric unit of the crystal of methyl 1-hydroxy-2-naphthoate contains two independent planar molecules that exhibit intra-molecular hydrogen bonds. Methyl 1-hydroxy-2-naphthoate can be prepared from 1-hydroxy-2-naphthoic acid, via esterification.