Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
3,5-디메틸-1-페닐-1H-피라졸-4-카르발데하이드
3,5-디메틸-1-페닐-1H-피라졸-4-카르발데하이드 · AURORA 23355 · AKOS PAO-0284 · AKOS BBS-00002526 · TIMTEC-BB SBB003547 · OTAVA-BB BB7110952621 · Alitretinoin Impurity 9 · 3,5-DiMethyl-1-phenyl-4-forMylpyrazole
식별자 및 물리적 특성
| CAS No. | 22042-79-1 |
|---|---|
| 분자식 | C12H12N2O |
| 평균 분자량 | 200.24 g/mol |
| 단동위원소 질량 | 200.09496301 g/mol |
| SMILES | Cc1nn(-c2ccccc2)c(C)c1C=O |
| InChIKey | VOMRTQQGXWPTJK-UHFFFAOYSA-N |
| PubChem CID | 89179 |
| ChEMBL | CHEMBL1376252 |
| EC No. | 244-750-9 |
| DTXSID | DTXSID9066756 |
| 현지명 | 3,5-디메틸-1-페닐-1H-피라졸-4-카르발데하이드 |
화학 및 물리적 성질
| XLogP | 2.4 |
|---|---|
| 극성 표면적 | 34.9 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 15 |
| 형식 전하 | 0 |
| 복잡도 | 226 |
| 용해도 | 23.1 [ug/mL] (The mean of the results at pH 7.4)메탄올,DMSO에 용해됨 |
| 녹는점 | 125-128 °C |
| 끓는 점 | 337.96°C (rough estimate) |
| 밀도 | 1.1131 (rough estimate) |
| 굴절률 | 1.6660 (estimate) |
| 저장 조건 | under inert gas (nitrogen or Argon) at 2-8°C |
| pKa(산도 계수) | -0.95±0.10(Predicted) |
| 물리적 상태 | 고체 |
| 색상 | 하얀색 |
| InChI | InChI=1S/C12H12N2O/c1-9-12(8-15)10(2)14(13-9)11-6-4-3-5-7-11/h3-8H,1-2H3 |
| InChIKey | VOMRTQQGXWPTJK-UHFFFAOYSA-N |
| SMILES | N1(C2=CC=CC=C2)C(C)=C(C=O)C(C)=N1 |
| EPA | 1H-Pyrazole-4-carboxaldehyde, 3,5-dimethyl-1-phenyl- (22042-79-1) |
화학적 성질
beige to buff powder
안전 및 규제
| GHS 분류 | WarningH302+H312+H332 (33.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oralacute toxicity, dermalacute toxicity, inhalation]H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (100%): 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, 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 3 reports by companies from 3 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. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (33.3%)Skin Irrit. 2 (100%)Eye Irrit. 2A (100%)STOT SE 3 (100%) |
| TSCA 등재 상태 | TSCA listed |
| 관세 코드 | 29331990 |
| 위험 문구(R) | 36/37/38-22 |
| 위험 표시 | Xn,Xi |
| 안전 문구(S) | 36/37/39-26-22 |
| 위험 등급 | IRRITANT |
용도
용도
3,5-Dimethyl-4-formyl-1-phenylpyrazole (cas# 22042-79-1) is a compound useful in organic synthesis.