기본 정보
- 표준 SMILES
O=Cc1cccs1- InChIKey
CNUDBTRUORMMPA-UHFFFAOYSA-N- 분자식
- C5H4OS
- 평균 분자량
- 112.15 g/mol
- 단동위원소 질량
- 111.99828575
개요
Formylthiophene is an aldehyde that is thiophene substituted by a formyl group at position 2. It has a role as a metabolite. It is an aldehyde and a member of thiophenes.
이름 및 식별자
- 우선 이름
- 2-Thiophenecarboxaldehyde
- IUPAC
- thiophene-2-carbaldehyde
- 현지명
- 2-티오페네카르복스알데하이드
- 영어명
- 2-Thiophenecarboxaldehyde
- 분자식
- C5H4OS
- 분자량
- 112.15
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
98-03-3- PubChem CID
- 7364
- DTXSID
DTXSID7052656- ChEMBL
CHEMBL328441- ChEBI
CHEBI:87301- UNII
- IW05BB9XBM
- EC Number
- 202-629-8
- Nikkaji
- J37.032K
물성
구조 계산 물성
- XLogP
- 1
- 극성 표면적
- 45.3 Ų
- 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
실험 및 물리화학적 성질
LogP
1.02
1.02
물리화학적 성질
- 녹는점
- 10 °C · <10°C
- 끓는 점
- 198 °C · 198 °C (lit.) 75-77 °C/11 mmHg (lit.)
- 밀도
- 1.2 g/mL · 1.2 g/mL at 25 °C (lit.)
- 굴절률
- 20 · n20/D 1.591(lit.)
- 인화점
- 172 °F · 172 °F
- 저장 조건
- 2 · 2-8°C
- 용해도
- 클로로포름(약간 용해됨), DMSO(약간 용해됨), 에틸아세테이트(약간 용해됨)
- 물리적 상태
- 액체 (투명)
- 색상
- 맑은 노란색
- Specific Gravity
- 1.2 · 1.2
- 냄새
- 유황의
- 냄새 유형
- 유황의
- 수용성
- 불용성
- BRN
- 105819 · 105819
- InChI
- 1S/C5H4OS/c6-4-5-2-1-3-7-5/h1-4H
- InChIKey
- CNUDBTRUORMMPA-UHFFFAOYSA-N
- SMILES
- [H]C(=O)c1cccs1
- LogP
- 1.02 · 1.020
- NIST
- 2 · 2-Thiophenecarboxaldehyde(98-03-3)
- EPA
- 2 · 2-Thiophenecarboxaldehyde (98-03-3)
화학적 성질
clear yellow to light brown liquid
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (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.
유해성 정보
Regulatory Information
Chemical: 2-Thiophenecarboxaldehyde
Commission Regulation (EC) No 1565/2000 (Repealed by Com.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/18661
2-Formylthiophene: Does not have an individual approval but may be used under an appropriate group standard
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- XM8135000
- ridadr
- UN 2810
- HS 번호
- 29349990
- risk_code
- 22-36/37/38-43
- hazard_code
- Xn,Xi
- safety_code
- 36/37/39-37-24-36-26
- 기존화학 물질
- 98-3-1084
- F 고인화성물질
- 9
- 위험 참고 사항
- Irritant
- Hazard Classifications
- Acute Tox. 4 Oral
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
약리 정보
용도 및 제조
응용 분야
개요2-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.
용도Thiophene derivatives, introducing thenyl group into organic compounds.
일반 설명Pharmaceutical 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
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
추가 설명
정의ChEBI: 2-Thiophenecarboxaldehyde is an aldehyde that is thiophene substituted by a formyl group at position 2. It has a role as a metabolite. It is a member of thiophenes and an aldehyde.
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