Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
2-Acetylthiophene
Ethanone, 1-(2-thienyl)- · 2-Thienyl methyl ketone · AKOS 91936 · 2-Acetothienone · 2-Acetylthioph · 2-ACETYLTHIOLE · 2-Acetylthiophen · 1-(2-Thienyl)-1-ethanone
식별자 및 물리적 특성
| CAS No. | 88-15-3 |
|---|---|
| 분자식 | C6H6OS |
| 평균 분자량 | 126.18 g/mol |
| 단동위원소 질량 | 126.01393581 g/mol |
| SMILES | CC(=O)c1cccs1 |
| InChIKey | WYJOVVXUZNRJQY-UHFFFAOYSA-N |
| PubChem CID | 6920 |
| ChEMBL | CHEMBL401911 |
| ChEBI | CHEBI:179841 |
| EC No. | 201-804-6 |
| DTXSID | DTXSID2058960 |
화학 및 물리적 성질
| XLogP | 1.2 |
|---|---|
| 극성 표면적 | 45.3 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 8 |
| 형식 전하 | 0 |
| 복잡도 | 101 |
| 물질 분류 | Other Classes -> Thiophenes |
| SpringerMaterials Properties | Chemical shift |
| 향료 | Fragrance Ingredient (2-Acetylthiophene) -> IFRA transparency List |
| LogP(분배 계수) | 1.251.27 |
| 향미제 | EU Flavoring substances |
| 용해도 | 14 mg/mL at 30 °C14g/L |
| 끓는 점 | 213.00 °C. @ 760.00 mm Hg214 °C (lit.) |
| 녹는점 | 9 °C10-11 °C (lit.) |
| 증기압 | 0.36 [mmHg]2.7 hPa (50 °C) |
| Physical Description | Pale yellow liquid with a slightly sweet odor[Alfa Aesar MSDS] |
| 밀도 | 1.168 g/mL at 25 °C (lit.) |
| 굴절률 | n20/D 1.565(lit.) |
| 인화점 | 196 °F |
| 저장 조건 | Store below +30°C. |
| 물리적 상태 | 액체 |
| 색상 | 투명한 연한 노란색에서 연한 갈색까지 |
| 냄새 | 100.00%에서. 유황, 견과류, 헤이즐넛, 호두 |
| 향취 유형 | 유황의 |
| 생물학적 소스 | synthetic |
| 용해도 | 물에 불용성. |
| BRN | 107910 |
| 주요 응용 | 향료 및 향 |
| InChI | 1S/C6H6OS/c1-5(7)6-3-2-4-8-6/h2-4H,1H3 |
| InChIKey | WYJOVVXUZNRJQY-UHFFFAOYSA-N |
| SMILES | CC(=O)c1cccs1 |
| LogP(분배 계수) | 1.250 |
| NIST | Ethanone, 1-(2-thienyl)-(88-15-3) |
| EPA | Ethanone, 1-(2-thienyl)- (88-15-3) |
화학적 성질
clear colorless to slightly yellow liquid
안전 및 규제
| GHS 분류 | DangerH302 (87.6%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P262, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P316, P317, P321, P330, P361+P364, P362+P364, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1479 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: Ethanone, 1-(2-thienyl)-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Ethanone, 1-(2-thienyl)-: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | Intraperitoneal LD50 (mouse) = 40 mg/kg[RTECS] May cause irritationToxic by ingestion, inhalation, and skin absorption[Alfa Aesar MSDS] See Thiophene. |
| Hazard Classes and Categories | Acute Tox. 4 (87.6%) |
| Toxicity Data | LC50 (rat) = 730 mg/m3/4hr |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | OB6300000 |
| 운송 번호(UN) | UN 2810 6.1/PG 2 |
| 독성 | LD50 orally in Rabbit: 25 - 200 mg/kg LD50 dermal Rat 370 mg/kg |
| 관세 코드 | 29349990 |
| 위험 문구(R) | 25-23/24/25-20/21/22 |
| 위험 표시 | T,Xi,Xn |
| 안전 문구(S) | 45-38-36/37/39-28-36 |
| 포장분류 | II |
| 위험 등급 | 6.1Acute Tox. 2 InhalationAcute Tox. 2 OralAcute Tox. 3 Dermal |
| F 고인화성물질 | 13 |
용도
용도
2-Acetylthiophene(2AT) is used as an intermediate in the manufacturing of drugs like Tiamonium Iodide, Suprofan, Stepronin, Tenonitrozole, Namirotene, etc. 2AT is used as an important precursor to thiophene-2-acetic acid (T2AA) or its acid chloride (Cl) and thiophene-2-carboxylic acid (T2CA) (Cl). It is important that the process used to synthesize 2AT yields the lowest amount of 3- acetylthiophene isomer.