Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
4-이소프록폭시벤조산
4-이소프록폭시벤조산 · 4-아이소프로폭시벤조산 · NSC 16646 · NSC 83240 · AKOS BB-8630 · AKOS BBB/275 · AKOS B000069 · Fustic extract
식별자 및 물리적 특성
| CAS No. | 13205-46-4 |
|---|---|
| 분자식 | C10H12O3 |
| 평균 분자량 | 180.2 g/mol |
| 단동위원소 질량 | 180.07864424 g/mol |
| SMILES | CC(C)Oc1ccc(C(=O)O)cc1 |
| InChIKey | ZVERWTXKKWSSHH-UHFFFAOYSA-N |
| PubChem CID | 72972 |
| ChEMBL | CHEMBL1490033 |
| EC No. | 236-169-4 |
| DTXSID | DTXSID20157323 |
| 현지명 | 4-이소프록폭시벤조산 |
화학 및 물리적 성질
| XLogP | 2.8 |
|---|---|
| 극성 표면적 | 46.5 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 13 |
| 형식 전하 | 0 |
| 복잡도 | 169 |
| 녹는점 | 164-167 °C (lit.) |
| 끓는 점 | 297℃ |
| 밀도 | 1.130 |
| 굴절률 | 1.5160 (estimate) |
| 인화점 | 116℃ |
| 저장 조건 | Store below +30°C. |
| pKa(산도 계수) | pK1:4.68 (20°C) |
| 물리적 상태 | powder to crystal |
| 색상 | 흰색에서 거의 흰색 |
| 용해도 | 물에 불용성. |
| InChI | 1S/C10H12O3/c1-7(2)13-9-5-3-8(4-6-9)10(11)12/h3-7H,1-2H3,(H,11,12) |
| InChIKey | ZVERWTXKKWSSHH-UHFFFAOYSA-N |
| SMILES | CC(C)Oc1ccc(cc1)C(O)=O |
화학적 성질
white to off-white powder
안전 및 규제
| GHS 분류 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (85.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 7 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. |
|---|---|
| 규제 정보 | Benzoic acid, 4-(1-methylethoxy)-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (85.7%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 29189900 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 24/25 |
| 위험 등급 | IRRITANT |
| 저장 분류 | 13 - Non Combustible Solids |
용도
용도
4-Isopropoxybenzoic acid is used to prepare 5-(4-isopropoxyphenyl)-N-phenyl-1,3,4-thiadiazol-2-amine by reacting with N-phenylhydrazinecarbothioamide in the presence of phosphorusoxychloride.