2-Bromo-5-methoxybenzoic acid
RARECHEM AL BE 1111 · 2-BROMO-5-METHOXYBENZOIC ACID · Benzoic acid, 2-bromo-5-methoxy- · 2-Bromo-5-methoxybenzoic Acid >2-Bromo-5-methoxybenzoic acid,97% · 2-BROMO-5-METHOXYBENZOIC ACID 98% · 2-Bromo-5-methoxybenzoic acid, 98+% · 2-Bromo-5-methoxybenzoic acid (ACI) · 4-Bromo-3-carboxyanisole, 6-Bromo-m-anisic acid
식별자 및 물리적 특성
| CAS No. | 22921-68-2 |
|---|---|
| 분자식 | C8H7BrO3 |
| 평균 분자량 | 231.04 g/mol |
| 단동위원소 질량 | 229.95785618 g/mol |
| SMILES | COc1ccc(Br)c(C(=O)O)c1 |
| InChIKey | ODHJOROUCITYNF-UHFFFAOYSA-N |
| PubChem CID | 89906 |
| EC No. | 245-329-2 |
| DTXSID | DTXSID80177466 |
화학 및 물리적 성질
| XLogP | 3 |
|---|---|
| 극성 표면적 | 46.5 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 172 |
| 녹는점 | 157-159 °C (lit.) |
| 끓는 점 | 337.8±27.0 °C(Predicted) |
| 밀도 | 1.625±0.06 g/cm3(Predicted) |
| 저장 조건 | Sealed in dry,Room Temperature |
| 용해도 | 클로로포름, DMSO, 메탄올 에 용해됨 |
| 물리적 상태 | 고체 |
| pKa(산도 계수) | 2.73±0.10(Predicted) |
| 색상 | 흰색에서 황백색까지 |
| BRN | 639763 |
| InChI | InChI=1S/C8H7BrO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) |
| InChIKey | ODHJOROUCITYNF-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC(OC)=CC=C1Br |
화학적 성질
white to light yellow crystal powder
안전 및 규제
| GHS 분류 | DangerH302 (55.6%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 18 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Status: Active Update: 11-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22617 |
| Hazard Classes and Categories | Acute Tox. 4 (55.6%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 29189900 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
2-Bromo-5-methoxybenzoic acid is suitable for use in the syntheses of urolithin derivatives. It may be used in the synthesis of the following:substituted aminobenzacridines8-chloro-2-methoxydibenzo[b,f]thiepin-10(11H)-one and its 3-methoxy derivativeisoindolinone derivatives
일반 설명
2-Bromo-5-methoxybenzoic acid is a benzoic acid derivative. Synthesis of 2-bromo-5-methoxybenzoic acid and its characterization by HNMR has been reported.