Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
2-브로모벤조산
2-브로모벤조산 · 2-bromobenzoate · 2-Bromobenzoic aicd · 2-Bromobenzoic · O-BROMOBENZOIC ACID · EINECS2 · Pramipexol 61 · bromobenzoicacid
식별자 및 물리적 특성
| CAS No. | 25638-04-4 |
|---|---|
| 분자식 | C7H5BrO2 |
| 평균 분자량 | 201.02 g/mol |
| 단동위원소 질량 | 199.94729 g/mol |
| SMILES | O=C(O)c1ccccc1Br |
| InChIKey | XRXMNWGCKISMOH-UHFFFAOYSA-N |
| PubChem CID | 6940 |
| ChEMBL | CHEMBL115950 |
| EC No. | 201-848-6 |
| DTXSID | DTXSID3038690 |
| 현지명 | 2-브로모벤조산 |
화학 및 물리적 성질
| XLogP | 2.2 |
|---|---|
| 극성 표면적 | 37.3 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 10 |
| 형식 전하 | 0 |
| 복잡도 | 136 |
| 증기압 | 0.000827 [mmHg]>1 mm Hg ( 20 °C) |
| Physical Description | Beige crystalline solid[Sigma-Aldrich MSDS] |
| Kovats Retention Index | 1459 |
| 녹는점 | 147-150 °C (lit.) |
| 끓는 점 | 86 °C(Press: 4-5 Torr) |
| 밀도 | 1,929 g/cm3 |
| 굴절률 | 1.6080 (estimate) |
| 인화점 | >100°C |
| 저장 조건 | Sealed in dry,Room Temperature |
| 용해도 | 95% 에탄올: 용해성100mg/mL, 투명, 무색~황색 |
| 물리적 상태 | 가루 |
| pKa(산도 계수) | 2.84(at 25℃) |
| 색상 | 흰색에서 연한 노란색 또는 베이지색 |
| 용해도 | 약간 용해됨 |
| BRN | 971266 |
| InChI | 1S/C7H5BrO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10) |
| InChIKey | XRXMNWGCKISMOH-UHFFFAOYSA-N |
| SMILES | OC(=O)c1ccccc1Br |
| NIST | Benzoic acid, 2-bromo-(88-65-3) |
| EPA | 2-Bromobenzoic acid (88-65-3) |
화학적 성질
White to light yellow crystal powder
안전 및 규제
| GHS 분류 | WarningH302 (80%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (98%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (94%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 50 reports by companies from 9 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. |
|---|---|
| 규제 정보 | Chemical: Benzoic acid, 2-bromo-Benzoic acid, 2-bromo-: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | Oral lethal-dose (rat) > 500 mg/kg[RTECS] A skin and strong eye irritantHarmful by ingestion[Sigma-Aldrich MSDS] See o-Chlorobenzoic acid. |
| Hazard Classes and Categories | Acute Tox. 4 (80%)Skin Irrit. 2 (98%)Eye Irrit. 2 (100%)STOT SE 3 (94%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | DG4448035 |
| 관세 코드 | 29163900 |
| 위험 문구(R) | 36/37/38-36-37/38-22 |
| 위험 표시 | Xi,Xn |
| 안전 문구(S) | 26-36-24/25-37/39 |
| 기존화학 물질 | KE-03625 |
| 위험 참고 사항 | Irritant |
| 위험 등급 | Eye Irrit. 2 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
2-Bromobenzoic acid was used in the synthesis of new zinc(II) 2-bromobenzoate complex compounds. It was used as the starting reagent in the synthesis of hemilabile benzimidazolyl phosphine ligands.
일반 설명
2-Bromobenzoic acid (2-BA) on condensation with aminoquinolines yields phenylquinolylamines. 2-BA is the common building block for synthesis of various nitrogen heterocycles.