5-아세틸티오펜-2-카르복실산

5-Acetylthiophene-2-carboxylic acid

HCID 3742727

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 4066-41-5
표준 SMILES: CC(=O)c1ccc(C(=O)O)s1
InChIKey: LIKIMWYKJUFVJP-UHFFFAOYSA-N
분자식: C7H6O3S
평균 분자량: 170.19 g/mol
단동위원소 질량: 170.00376505

이름 및 식별자

우선 이름: 5-Acetylthiophene-2-carboxylic acid
IUPAC: 5-acetylthiophene-2-carboxylic acid
현지명: 5-아세틸티오펜-2-카르복실산
영어명: 5-Acetylthiophene-2-carboxylic acid
분자식: C7H6O3S
분자량: 170.19

이름 및 동의어

5-acetylthiophene-2-carboxylic acid4066-41-55-acetyl-2-thiophenecarboxylic acidDTXSID90395811RefChem:531914DTXCID80346670609-857-02-Thiophenecarboxylic acid, 5-acetyl-5-Carboxy-2-acetylthiopheneMFCD000555125-acetyl-thiophene-2-carboxylic acid5-Acetyl-2-thenoic Acid

이름 더 보기

5-아세틸티오펜-2-카르복실산5-Acetyl-2-thiophenecarboylic acidAKOS MSC-0226BUTTPARK 121\06-15RARECHEM AL BO 0535Arotinolol impurity 2LABOTEST-BB LT00454683Ripretinib Impurity 265-Acetylthiophene-2-carboxy

STR052165-acetyl-2-thiophene-carboxylic acidNCGC00329121-01Z104378254AM99025-acetyl-thiophen-2-carbSCHEMBL593258CS-B1379

데이터베이스 식별자

CAS: 4066-41-5
PubChem CID: 3742727
DTXSID: DTXSID90395811
EC Number: 609-857-0
Nikkaji: J25.420G

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 82.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 190

물리화학적 성질

녹는점: 210 · 210-212°C
끓는 점: 385.2 · 385.2±27.0 °C(Predicted)
밀도: 1.383 · 1.383
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 2.95 · 2.95±0.10(Predicted)
색상: 흰색에서 노란색으로
BRN: 128897 · 128897
InChI: InChI=1S/C7H6O3S/c1-4(8)5-2-3-6(11-5)7(9)10/h2-3H,1H3,(H,9,10)
InChIKey: LIKIMWYKJUFVJP-UHFFFAOYSA-N
SMILES: C1(C(O)=O)SC(C(C)=O)=CC=1

화학적 성질

cream to pale brown solid

안전 및 규제

GHS 분류

GHS Classification · 4건

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 6 reports by companies from 3 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

HS 번호: 2934999090
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 26-36/37/39-36
위험 참고 사항: Irritant

화학 및 산업

응용 분야 · 2건

개요5-Acetylthiophene-2-carboxylic acid is a light yellow crystal with good thermal and chemical stability. It can be dissolved in various organic solvents, such as ethanol, ether, and chloroform, making it easy to handle and process in chemical reactions. It can be used as a raw material to synthesize compounds such as 5-Ethylthiophene-2-carboxylic acid.

용도5-Acetylthiophene-2-carboxylic acid is a intermediate used in the preparation of various 2,5-disubstituted thiophenes.