Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
(3-Carbamoylphenyl)boronic acid
3-CARBAMOYLPHENYLBORONIC ACID · 3-AminocarbonyL · BENZAMIDE-3-BORONIC ACID · (3-carbamoylphenyl)boronicaci · 3-Carbamoylbenzeneboronic acid · 3-(Aminocarbonyl)Phenylboronic · 3-CARBOXAMIDEPHENYLBORONIC ACID · 3-AMINOCARBONYLPENYLBORONIC ACID
식별자 및 물리적 특성
| CAS No. | 351422-73-6 |
|---|---|
| 분자식 | C7H8BNO3 |
| 평균 분자량 | 164.96 g/mol |
| 단동위원소 질량 | 165.0597233 g/mol |
| SMILES | NC(=O)c1cccc(B(O)O)c1 |
| InChIKey | WDGWHKRJEBENCE-UHFFFAOYSA-N |
| PubChem CID | 2737814 |
| EC No. | 626-786-0 |
| DTXSID | DTXSID90372263 |
화학 및 물리적 성질
| 극성 표면적 | 83.6 |
|---|---|
| 수소 결합 공여자 수 | 3 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 174 |
| 녹는점 | 221-226 °C |
| 끓는 점 | 408.1±47.0 °C(Predicted) |
| 밀도 | 1.32±0.1 g/cm3(Predicted) |
| 저장 조건 | 2-8°C |
| 용해도 | 메탄올에 용해됨 |
| pKa(산도 계수) | 7.84±0.10(Predicted) |
| 물리적 상태 | 고체 |
| 색상 | 흰색에서 황백색까지 |
| InChI | 1S/C7H8BNO3/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,11-12H,(H2,9,10) |
| InChIKey | WDGWHKRJEBENCE-UHFFFAOYSA-N |
| SMILES | NC(=O)c1cccc(c1)B(O)O |
화학적 성질
White to brown solid
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 2% (1 of 51) of reports.WarningH302 (92.2%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (17.6%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (17.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (15.7%): 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 51 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 1 of 51 reports by companies.There are 7 notifications provided by 50 of 51 reports by companies with hazard statement code(s).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 | Acute Tox. 4 (92.2%)Skin Irrit. 2 (17.6%)Eye Irrit. 2A (17.6%)STOT SE 3 (15.7%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 29310095 |
| 위험 문구(R) | 22-36/37/38-20/21/22 |
| 위험 표시 | Xi,Xn |
| 안전 문구(S) | 26-36-24/25 |
| 위험 등급 | IRRITANTAcute Tox. 4 Oral |
| 위험 참고 사항 | Corrosive |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
Reactant involved in the synthesis of a variety of inhibitors including:• ;Orally active phosphodiesterase 10A inhibitors1• ;Pyrimidine derivatives as TpI2 kinase inhibitors2• ;Peptidomimetic inhibitors of STAT3 protein3Reactant involved in:• ;Oxidative cross-coupling with mercaptoacetylenes4• ;Trifluoromethylation via a Collidine trifluoromethylating agent5• ;Suzuki cross-coupling reactions6