2-티오페네카르복스알데하이드
2-티오펜카복스알데하이드 · 2-티오페네카르복스알데하이드 · THIOPHENE-2-CARBALDEHYDE · 2-THIOPHENECARBOXALDEHYDE · THIOPHENE-2-CARBOXALDEHYDE · THIOPHENE-2-ALDEHYDE · 2-THIOPHENECARBALDEHYDE · 2-THENALDEHYDE
식별자 및 물리적 특성
| CAS No. | 98-03-3 |
|---|---|
| 분자식 | C5H4OS |
| 평균 분자량 | 112.15 g/mol |
| 단동위원소 질량 | 111.99828575 g/mol |
| SMILES | O=Cc1cccs1 |
| InChIKey | CNUDBTRUORMMPA-UHFFFAOYSA-N |
| PubChem CID | 7364 |
| ChEMBL | CHEMBL328441 |
| ChEBI | CHEBI:87301 |
| EC No. | 202-629-8 |
| DTXSID | DTXSID7052656 |
| 현지명 | 2-티오페네카르복스알데하이드 |
화학 및 물리적 성질
| XLogP | 1 |
|---|---|
| 극성 표면적 | 45.3 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 7 |
| 형식 전하 | 0 |
| 복잡도 | 72.5 |
| 물질 분류 | Other Classes -> Thiophenes |
| SpringerMaterials Properties | Coriolis coupling |
| LogP(분배 계수) | 1.02 |
| 끓는 점 | 75.00 to 77.00 °C. @ 11.00 mm Hg198 °C (lit.) 75-77 °C/11 mmHg (lit.) |
| 증기압 | 0.55 [mmHg] |
| Physical Description | Liquid[Sigma-Aldrich MSDS] |
| 녹는점 | <10°C |
| 밀도 | 1.2 g/mL at 25 °C (lit.) |
| 굴절률 | n20/D 1.591(lit.) |
| 인화점 | 172 °F |
| 저장 조건 | 2-8°C |
| 용해도 | 클로로포름(약간 용해됨), DMSO(약간 용해됨), 에틸아세테이트(약간 용해됨) |
| 물리적 상태 | 액체 (투명) |
| 색상 | 맑은 노란색 |
| 비중 | 1.2 |
| 냄새 | 유황의 |
| 향취 유형 | 유황의 |
| 용해도 | 불용성 |
| BRN | 105819 |
| InChI | 1S/C5H4OS/c6-4-5-2-1-3-7-5/h1-4H |
| InChIKey | CNUDBTRUORMMPA-UHFFFAOYSA-N |
| SMILES | [H]C(=O)c1cccs1 |
| LogP(분배 계수) | 1.020 |
| NIST | 2-Thiophenecarboxaldehyde(98-03-3) |
| EPA | 2-Thiophenecarboxaldehyde (98-03-3) |
화학적 성질
clear yellow to light brown liquid
안전 및 규제
| GHS 분류 | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 152 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: 2-ThiophenecarboxaldehydeCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Status: Active Update: 25-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/186612-Formylthiophene: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | A moderate eye and mild skin irritant[RTECS] An irritantHarmful by ingestion[Sigma-Aldrich MSDS] See Thiophene. |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | XM8135000 |
| 운송 번호(UN) | UN 2810 |
| 관세 코드 | 29349990 |
| 위험 문구(R) | 22-36/37/38-43 |
| 위험 표시 | Xn,Xi |
| 안전 문구(S) | 36/37/39-37-24-36-26 |
| 기존화학 물질 | 98-3-1084 |
| F 고인화성물질 | 9 |
| 위험 참고 사항 | Irritant |
| 위험 등급 | Acute Tox. 4 Oral |
| 저장 분류 | 10 - Combustible liquids |
용도
개요
2-Thiophenecarboxaldehyde, also known as alpha-formylthiophene or 2-thienylaldehyde, belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring. 2-Thiophenecarboxaldehyde is a sulfurous tasting compound. 2-Thiophenecarboxaldehyde has been detected, but not quantified in, asparagus (Asparagus officinalis). This could make 2-thiophenecarboxaldehyde a potential biomarker for the consumption of these foods. 2-Thiophenecarboxaldehyde is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites.
용도
Thiophene derivatives, introducing thenyl group into organic compounds.
일반 설명
Pharmaceutical secondary standards for application in quality control provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to the preparation of in-house working standards