기본 정보
- 표준 SMILES
O=C(O)Cc1cccs1- InChIKey
SMJRBWINMFUUDS-UHFFFAOYSA-N- 분자식
- C6H6O2S
- 평균 분자량
- 142.18 g/mol
- 단동위원소 질량
- 142.00885043
개요
2-thienylacetic acid is a thiophene compound having a carboxymethyl group at the 2-position. It has a role as an allergen. It is a monocarboxylic acid and a member of thiophenes. It is functionally related to an acetic acid. It is a conjugate acid of a thien-2-ylacetate.
이름 및 식별자
- 우선 이름
- 2-Thiopheneacetic acid
- IUPAC
- 2-thiophen-2-ylacetic acid
- 영어명
- 2-Thiopheneacetic acid
- 분자식
- C6H6O2S
- 분자량
- 142.18
이름 및 동의어
2-Thiopheneacetic acid1918-77-02-(thiophen-2-yl)acetic acid2-Thienylacetic acidTHIOPHENE-2-ACETIC ACID2-thiophen-2-ylacetic acidA8S4F49X7ACHEBI:45807DTXSID5062059RefChem:483754DTXCID3036024217-639-8
이름 더 보기
2-ThiopheneThien-2-ylacetateAKOS BBS-000037282-thienylaceticaciRARECHEM AL BO 0215TIMTEC-BB SBB004145
Thiopheneacetic acid2-(2-thienyl)acetic acidMFCD00005458thiophen-2-ylacetic acid(Thien-2-yl)acetic acid2-THIOPHENE ACETIC ACID69492-74-62-THENYLACETIC ACID
데이터베이스 식별자
- CAS
1918-77-0、69492-74-6- PubChem CID
- 15970
- DTXSID
DTXSID5062059- ChEBI
CHEBI:45807- UNII
- A8S4F49X7A
- EC Number
- 217-639-8
- Nikkaji
- J86.569I
물성
구조 계산 물성
- XLogP
- 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
물리화학적 성질
- 녹는점
- 63 · 63-64 °C (lit.)
- 끓는 점
- 160 °C/22 · 160 °C/22 mmHg (lit.)
- 밀도
- 1.365 · 1.365 (estimate)
- 굴절률
- 1.53 · 1.5300 (estimate)
- 인화점
- 160 °C/22mm · 160°C/22mm
- 저장 조건
- 2 · Keep in dark place,Inert atmosphere,2-8°C
- 용해도
- 클로로포름(소량으로 용해), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- 4.23 · 4.23±0.10(Predicted)
- 물리적 상태
- 결정성 분말
- 색상
- 약간 갈색~갈색
- 수용성
- 물, 에탄올, 에테르 및 사염화탄소에 용해됩니다.
- BRN
- 114551 · 114551
- InChI
- 1S/C6H6O2S/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)
- InChIKey
- SMJRBWINMFUUDS-UHFFFAOYSA-N
- SMILES
- OC(=O)Cc1cccs1
- NIST
- 2 · 2-Thiopheneacetic acid(1918-77-0)
- EPA
- 2 · 2-Thiopheneacetic acid (1918-77-0)
화학적 성질
white to light yellow crystal powder
안전 및 규제
GHS 분류
GHS Classification
Danger
H290 (12.7%): May be corrosive to metals [Warning Corrosive to Metals]
P234, P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P363, P390, P403+P233, P405, P406, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 71 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: 2-Thiopheneacetic acid
Status: Active Update: 14-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/22642
Hazard Classes and CategoriesMet. Corr. 1 (12.7%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3261 8/PG 2
- HS 번호
- 29349990
- risk_code
- 34-37-36/37/38
- hazard_code
- C,Xi
- safety_code
- 26-36/37/39-45-24/25-27
- 포장분류
- III
- 위험 등급
- 8
- 위험 참고 사항
- Irritant
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
General Manufacturing Information2-Thiopheneacetic acid: ACTIVE
응용 분야
용도2-Thiopheneacetic acid is used in the preparation of rosette-like nanoscale gold materials. Further, it is used as a pharmaceutical intermediate for cefaloridine and cefalotin sodium.
일반 설명Adsorption of 2-thiopheneacetic acid on XAD-4, NDA-100 and ND-90 resin has been investigated. A new polymeric complex of Cu(II) and 2-thiopheneacetic acid has been synthesized and characterized by IR and Raman spectroscopy.
상·하류 제품 정보
상류 원료
하류 제품
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