Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
p-(페닐티오)벤질알코올
p-(페닐티오)벤질알코올 · NSC 43060 · (4-(Phenylthio) · Einecs 228-658-6 · p-(phenylthio)benzyl alcohol · 4-(Phenylthio)benzenemethanol · 4-(Phenylthio)Benzyl Chloride · parabenzenethioylbenzenemethylol
식별자 및 물리적 특성
| CAS No. | 6317-56-2 |
|---|---|
| 분자식 | C13H12OS |
| 평균 분자량 | 216.3 g/mol |
| 단동위원소 질량 | 216.06088618 g/mol |
| SMILES | OCc1ccc(Sc2ccccc2)cc1 |
| InChIKey | PGOAWMRWDZJQTB-UHFFFAOYSA-N |
| PubChem CID | 80593 |
| EC No. | 228-658-6 |
| DTXSID | DTXSID10212511 |
| 현지명 | p-(페닐티오)벤질알코올 |
화학 및 물리적 성질
| XLogP | 3.1 |
|---|---|
| 극성 표면적 | 45.5 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 15 |
| 형식 전하 | 0 |
| 복잡도 | 169 |
| 녹는점 | 46-48°C |
| 끓는 점 | 390.2±25.0 °C(Predicted) |
| 밀도 | 1.21±0.1 g/cm3(Predicted) |
| 저장 조건 | Sealed in dry,Store in freezer, under -20°C |
| 용해도 | DMSO(약간 용해됨), 메탄올(약간 용해됨) |
| 물리적 상태 | 고체 |
| pKa(산도 계수) | 14.26±0.10(Predicted) |
| 색상 | 페일베이지부터 라이트베이지까지 |
| InChI | InChI=1S/C13H12OS/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-9,14H,10H2 |
| InChIKey | PGOAWMRWDZJQTB-UHFFFAOYSA-N |
| SMILES | C1(CO)=CC=C(SC2=CC=CC=C2)C=C1 |
화학적 성질
Pale Beige Solid
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.WarningH302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (33.3%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 2 of 3 reports by companies.There is 1 notification provided by 1 of 3 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 (33.3%)Skin Irrit. 2 (33.3%)Eye Irrit. 2A (33.3%)STOT SE 3 (33.3%) |
| 신호 어 | Warning |
| 유해·위험 문구 | 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302 |
용도
용도
An impurity of Fenticonazole nitrate (F279250), a new potent antimycotic compound.