2-Acetylthiophene

HCID 6920CAS 88-15-3
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
CC(=O)c1cccs1
InChIKey
WYJOVVXUZNRJQY-UHFFFAOYSA-N
분자식
C6H6OS
평균 분자량
126.18 g/mol
단동위원소 질량
126.01393581

개요

2-Acetylthiophene is an aromatic ketone.

이름 및 식별자

우선 이름
2-Acetylthiophene
IUPAC
1-thiophen-2-ylethanone
영어명
2-Acetylthiophene
분자식
C6H6OS
분자량
126.18

이름 및 동의어

2-ACETYLTHIOPHENE88-15-31-(2-Thienyl)ethanoneMethyl 2-thienyl ketone2-Acetothienone2-AcetothiopheneEthanone, 1-(2-thienyl)-Ketone, methyl 2-thienyl2-Thienyl methyl ketone1-(thiophen-2-yl)ethan-1-onealpha-Acetylthiophene5ASO208T20
이름 더 보기
AKOS 919362-Acetylthioph2-ACETYLTHIOLE2-Acetylthiophen1-(2-Thienyl)-1-ethanone2-Acylthiophene
NSC-2345DTXSID2058960RefChem:462874DTXCID8048608201-804-61-thiophen-2-yl-ethanone1-(thiophen-2-yl)ethanone1-thiophen-2-ylethanone

데이터베이스 식별자

CAS
88-15-3
PubChem CID
6920
DTXSID
DTXSID2058960
ChEMBL
CHEMBL401911
ChEBI
CHEBI:179841
UNII
5ASO208T20
EC Number
201-804-6
Nikkaji
J2.842.079J、J4.289G

물성

구조 계산 물성

XLogP
1.2
극성 표면적
45.3 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
2
회전 가능 결합 수
1
무거운 원자 수
8

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Thiophenes
SpringerMaterials PropertiesChemical shift
FragrancesFragrance Ingredient (2-Acetylthiophene) -> IFRA transparency List
LogP · 2건

1.25

1.27

Flavoring AgentsEU Flavoring substances
Solubility14 mg/mL at 30 °C

물리화학적 성질

녹는점
10 · 10-11 °C (lit.)
끓는 점
214 °C · 214 °C (lit.)
밀도
1.168 g/mL · 1.168 g/mL at 25 °C (lit.)
증기압
2.7 hPa · 2.7 hPa (50 °C)
굴절률
20 · n20/D 1.565(lit.)
인화점
196 °F · 196 °F

화학적 성질

clear colorless to slightly yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (87.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P262, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P316, P317, P321, P330, P361+P364, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1479 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 3건

Chemical: Ethanone, 1-(2-thienyl)-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Ethanone, 1-(2-thienyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryIntraperitoneal LD50 (mouse) = 40 mg/kg; [RTECS] May cause irritation; Toxic by ingestion, inhalation, and skin absorption; [Alfa Aesar MSDS] See Thiophene.
Hazard Classes and CategoriesAcute Tox. 4 (87.6%)

독성 정보

Toxicity DataLC50 (rat) = 730 mg/m3/4hr

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
OB6300000
ridadr
UN 2810 6.1/PG 2
독성
LD50 orally in Rabbit: 25 - 200 mg/kg LD50 dermal Rat 370 mg/kg
HS 번호
29349990

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

Use ClassificationFragrance Ingredients
General Manufacturing InformationEthanone, 1-(2-thienyl)-: ACTIVE
응용 분야 · 1건

용도2-Acetylthiophene(2AT) is used as an intermediate in the manufacturing of drugs like Tiamonium Iodide, Suprofan, Stepronin, Tenonitrozole, Namirotene, etc. 2AT is used as an important precursor to thiophene-2-acetic acid (T2AA) or its acid chloride (Cl) and thiophene-2-carboxylic acid (T2CA) (Cl). It is important that the process used to synthesize 2AT yields the lowest amount of 3- acetylthiophene isomer.

상·하류 제품 정보

상류 원료

하류 제품

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

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