기본 정보
- 표준 SMILES
O=C(O)Cc1ccsc1- InChIKey
RCNOGGGBSSVMAS-UHFFFAOYSA-N- 분자식
- C6H6O2S
- 평균 분자량
- 142.18 g/mol
- 단동위원소 질량
- 142.00885043
이름 및 식별자
- 우선 이름
- 3-Thiophenacetic acid
- IUPAC
- 2-thiophen-3-ylacetic acid
- 현지명
- 3-티오펜아세트산
- 영어명
- 3-Thiopheneacetic acid
- 분자식
- C6H6O2S
- 분자량
- 142.18
이름 및 동의어
3-Thiopheneacetic acid6964-21-23-Thienylacetic acid2-(thiophen-3-yl)acetic acid2-(3-thienyl)acetic acid3-thiophenacetic acidthiophen-3-ylacetic acid3-Thiopheneethanoic acidEINECS 230-166-1NSC 66315BRN 01136223B235D2C4J
이름 더 보기
3-티오펜아세트산THIOPHENE-3-ACETIC ACIDMefluleucine3-ThiopheneaceticTIMTEC-BB SBB004147RARECHEM AL BO 0216Ticarcillin EP Imp B3-ThiopheneaceticaciTHIEN-3-YLACETIC ACID
NSC-66315DTXSID102199044-18-00-04066 (Beilstein Handbook Reference)TICARCILLIN SODIUM IMPURITY B [EP IMPURITY]TICARCILLIN SODIUM IMPURITY B (EP IMPURITY)3Thienylacetic acid3Thiopheneethanoic acidRefChem:505450
데이터베이스 식별자
- CAS
6964-21-2- PubChem CID
- 23404
- DTXSID
DTXSID10219904- UNII
- 3B235D2C4J
- EC Number
- 230-166-1
- Nikkaji
- J59.654J
물성
구조 계산 물성
- XLogP
- 1.1
- 극성 표면적
- 65.5 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 114
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Organic Acids
Physical DescriptionBeige powder; [Sigma-Aldrich MSDS]
물리화학적 성질
- 녹는점
- 73 · 73-76 °C(lit.)
- 끓는 점
- 129 °C · 129°C 2,5mm
- 밀도
- 1.365 · 1.365 (estimate)
- 굴절률
- 1.53 · 1.5300 (estimate)
- 인화점
- 129 °C/2.5mm · 129°C/2.5mm
- 저장 조건
- Keep in dark place,Inert atmosphere,Room temperature
- 산도 계수 (pKa)
- 4.25 · 4.25±0.10(Predicted)
- 물리적 상태
- 결정질 플레이크 또는 분말
- 색상
- 미색부터 베이지까지
- 수용성
- 물에 매우 잘 녹습니다.
- BRN
- 113622 · 113622
- InChI
- InChI=1S/C6H6O2S/c7-6(8)3-5-1-2-9-4-5/h1-2,4H,3H2,(H,7,8)
- InChIKey
- RCNOGGGBSSVMAS-UHFFFAOYSA-N
- SMILES
- C1SC=CC=1CC(O)=O
- NIST
- 3 · 3-Thiopheneacetic acid(6964-21-2)
화학적 성질
white to light yellow crystal powder
안전 및 규제
GHS 분류
GHS Classification
Danger
H314 (17.4%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazards SummaryIntravenous LD50 (mouse) = 985 mg/kg; [RTECS] A skin and strong eye irritant; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesSkin Corr. 1B (17.4%)
안전 데이터
- wgk
- 3
- rtecs
- XM7570000
- ridadr
- 1759
- HS 번호
- 29349990
- risk_code
- 36/37/38-34
- hazard_code
- Xi,C
- safety_code
- 26-24/25-45-36/37/39-27
- 포장분류
- III
- 위험 등급
- 8
- 위험 참고 사항
- Irritant
- Hazard Classifications
- Eye Dam. 1Skin Corr. 1B
- 스토리지 클래스
- 8A - Combustible corrosive hazardous materials
화학 및 산업
응용 분야
용도3-Thiopheneacetic acid was used in one-step, size control synthesis of gold nanoparticles. It was also used in the preparation of gold nanoparticles capped with 3-thiopheneacetic acid (3-TAA) via borohydride reduction.
일반 설명3-Thiopheneacetic acid acts as monocarboxylate ligand and forms oxo-carboxylate bridged digadolinium(III) complexes. Electrochemical oxidation of 3-thiopheneacetic acid in dry acetonitrile leads to the formation of a conducting polymeric film of poly (3-thiopheneacetic acid).
상·하류 제품 정보
상류 원료
하류 제품
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