2-아미노-6-브로모벤조티아졸
2-아미노-6-브로모벤조티아졸 · 6-BROMOBENZO[D]THIAZOL-2-AMINE · 6-BROMO-1,3-BENZOTHIAZOL-2-AMINE · MB-PP1 · AKOS B000348 · ART-CHEM-BB B000348 · IFLAB-BB F1386-0398 · 6-bromo-2-benzothiazolamin
식별자 및 물리적 특성
| CAS No. | 15864-32-1 |
|---|---|
| 분자식 | C7H5BrN2S |
| 평균 분자량 | 229.1 g/mol |
| 단동위원소 질량 | 227.93568126 g/mol |
| SMILES | Nc1nc2ccc(Br)cc2s1 |
| InChIKey | VZEBSJIOUMDNLY-UHFFFAOYSA-N |
| PubChem CID | 85149 |
| ChEMBL | CHEMBL98352 |
| EC No. | 629-076-9 |
| DTXSID | DTXSID7065960 |
| 현지명 | 2-아미노-6-브로모벤조티아졸 |
화학 및 물리적 성질
| XLogP | 2.9 |
|---|---|
| 극성 표면적 | 67.2 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 155 |
| SpringerMaterials Properties | Chemical shift |
| 녹는점 | 213-217 °C (lit.) |
| 끓는 점 | 366.8±34.0 °C(Predicted) |
| 밀도 | 1.836±0.06 g/cm3(Predicted) |
| 저장 조건 | Keep in dark place,Inert atmosphere,Room temperature |
| 용해도 | 메탄올에 용해됨 |
| pKa(산도 계수) | 3.30±0.10(Predicted) |
| 물리적 상태 | 가루 |
| 색상 | 하얀색 |
| InChI | InChI=1S/C7H5BrN2S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10) |
| InChIKey | VZEBSJIOUMDNLY-UHFFFAOYSA-N |
| SMILES | S1C2=CC(Br)=CC=C2N=C1N |
| NIST | 2-Amino-6-bromobenzothiazole(15864-32-1) |
| EPA | 2-Benzothiazolamine, 6-bromo- (15864-32-1) |
화학적 성질
white to light yellow crystal powde
안전 및 규제
| GHS 분류 | WarningH302 (89.1%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (89.1%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 관세 코드 | 29342000 |
| 위험 문구(R) | 22-36-43 |
| 위험 표시 | Xn,Xi |
| 안전 문구(S) | 26-36/37 |
| 위험 등급 | IRRITANTAcute Tox. 4 OralEye Irrit. 2Skin Sens. 1 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
2-Amino-6-bromobenzothiazole may be used in the synthesis of the following 2-amino-6-arylbenzothiazole compounds:6-p-tolylbenzo[d]thiazole-2-amine6-(4chlorophenyl)benzo[d]thiazole-2-amine6-(4-methoxyphenyl)benzo[d]thiazole-2-amine 6-(3,5-bis(triflouromethyl)phenyl)benzo[d]thiazole-2-amine6-phenylbenzo[d]thiazole-2-amineIt may be employed as a ligand (L) in the synthesis of organometallic derivatives of Rh(I) [Rh(CO)2(L)(Cl)].
일반 설명
Reaction of 4-bromoaniline with acetic acid and potassium thiocynate in solution of bromine in acetic acid yields 2-amino-6-bromobenzothiazole. 2-Amino-6-bromobenzothiazole can also be synthesized from 2-aminobenzothiazole via monobromination with silica-supported quinolinium tribromide.