기본 정보
- 표준 SMILES
O=C(O)c1ccsc1- InChIKey
YNVOMSDITJMNET-UHFFFAOYSA-N- 분자식
- C5H4O2S
- 평균 분자량
- 128.15 g/mol
- 단동위원소 질량
- 127.99320037
개요
structure in first source
이름 및 식별자
- 우선 이름
- Thiophene-3-carboxylic acid
- IUPAC
- thiophene-3-carboxylic acid
- 현지명
- 3-티오펜카복실산
- 영어명
- 3-Thiophenezoic acid
- 분자식
- C5H4O2S
- 분자량
- 128.15
이름 및 동의어
Thiophene-3-carboxylic acidRefChem:9547988-13-13-Thiophenecarboxylic acid3-Thenoic acid3-thiophenezoic acid3-Thienylcarboxylic acidMFCD00005467.beta.-Thiophenic acid.beta.-Thiophenecarboxylic acidCHEMBL1645856V3012Q6BE
이름 더 보기
3-티오펜카복실산3-Thenoylic acid3-ThiophenecarboxylicThiophene-3-carboxylic acid ,99%S0503AKOS 207-06JACS-88-13-1AKOS B013976
NSC-66314beta-Thiophenic acid3-Carboxythiophenebeta-Thiophenecarboxylic acidEINECS 201-802-5NSC 66314thiophene-3-carboxylicacidBRN 0001994
데이터베이스 식별자
- CAS
88-13-1- PubChem CID
- 6918
- DTXSID
DTXSID40236745- ChEMBL
CHEMBL164585- UNII
- 6V3012Q6BE
- EC Number
- 201-802-5
- Nikkaji
- J4.287K
물성
구조 계산 물성
- XLogP
- 1.5
- 극성 표면적
- 65.5 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 8
- 형식 전하
- 0
- 복잡도
- 103
실험 및 물리화학적 성질
SpringerMaterials PropertiesChemical shift
물리화학적 성질
- 녹는점
- 136 · 136-141 °C (lit.)
- 끓는 점
- 260 °C · 260°C (estimate)
- 밀도
- 1.305 · 1.305 (estimate)
- 굴절률
- 1.516 · 1.5160 (estimate)
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 용해도
- 0.2 g/10mL, · 물: 용해성 0.2g/10mL, 투명하거나 거의 투명함, 무색 내지 약간 갈색을 띤 노란색
- 물리적 상태
- 결정성 분말
- 산도 계수 (pKa)
- 4.1 · 4.1(at 25℃)
- 색상
- 흰색에서 약간 노란색
- 수용성
- 4.3 g/L · 4.3 g/L (25 ºC)
- Merck
- 14 · 14,9279
- BRN
- 1994 · 1994
- InChI
- InChI=1S/C5H4O2S/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)
- InChIKey
- YNVOMSDITJMNET-UHFFFAOYSA-N
- SMILES
- C1SC=CC=1C(O)=O
화학적 성질
white to light yellow crystal powder
안전 및 규제
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/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 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- rtecs
- XM8330300
- HS 번호
- 29349990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 22-24/25-37/39-26-36
- 위험 등급
- IRRITANT
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
개요3-Thiophenezoic acid is a polymer monomer that can be used to synthesise thiophene derivative polymers, such as the poly(3-thiophene benzoic acid) (PTPA), the copolymer of 3-bromothiophene (BTP) and 3-thiophenezoic acid (TPA). These compounds are an important class of conductive polymers, typically exhibiting favourable electrochemical activity, environmental stability, and ease of processing.
용도3-Thiophenecarboxylic Acid was used as a lading compound for the development of a clinic useful D-amino acid inhibitor and have the potential to sever as active site proves to elucidate the structure-function relationships of D-amino acids.
일반 설명Mechanism of photopolymerization of 3-thiophenecarboxylic acid catalyzed by potassium dichromate has been reported.
상·하류 제품 정보
하류 제품
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