4-옥소-4-(2-티에닐)부티르산

3-(2-Thenoyl)propionic acid

HCID 78385

기본 정보

CAS: 4653-08-1
표준 SMILES: O=C(O)CCC(=O)c1cccs1
InChIKey: ULJMYWHLMLRYSO-UHFFFAOYSA-N
분자식: C8H8O3S
평균 분자량: 184.21 g/mol
단동위원소 질량: 184.01941512

개요

4-oxo-4-(2-thienyl)butyric acid is a 4-oxo monocarboxylic acid that is butyric acid bearing oxo and 2-thienyl groups at position 4. It has a role as a hapten. It is a member of thiophenes and a 4-oxo monocarboxylic acid. It is functionally related to a butyric acid.

이름 및 식별자

우선 이름: 3-(2-Thenoyl)propionic acid
IUPAC: 4-oxo-4-thiophen-2-ylbutanoic acid
현지명: 4-옥소-4-(2-티에닐)부티르산
영어명: 4-Oxo-4-(2-thienyl)butyric acid
분자식: C8H8O3S
분자량: 184.21

이름 및 동의어

3-(2-Thenoyl)propionic acidEINECS 225-089-5DTXSID10196867NSC 9624NSC 31635RefChem:491332DTXCID50119358225-089-54653-08-14-Oxo-4-(2-thienyl)butyric acid4-oxo-4-(thiophen-2-yl)butanoic acid4-oxo-4-(2-thienyl)butanoic acid

이름 더 보기

4-옥소-4-(2-티에닐)부티르산4-Oxo-4-(thiophen-2-yl)3-(2-Theonyl)Propionic acidγ-Oxo-2-thiophenebutyric acidγ-Oxo-2-thiophenebutanoic acid4-OXO-4-THIEN-2-YLBUTANOIC ACID3-(ALPHA-THENOYL)PROPIONIC ACID

MFCD000225024-oxo-4-thiophen-2-ylbutanoic acid4-oxo-4-(thien-2-yl)butanoic acid4-(2-thiophenyl)-4-oxobutanoic acid3-(2-thenoyl)propanoic acidCHEMBL4463491CHEBI:644343-(.alpha.-Thenoyl)propionic acid

데이터베이스 식별자

CAS: 4653-08-1
PubChem CID: 78385
DTXSID: DTXSID10196867
ChEMBL: CHEMBL4463491
ChEBI: CHEBI:64434
EC Number: 225-089-5
Nikkaji: J265.529B

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 82.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 12
형식 전하: 0
복잡도: 191

물리화학적 성질

녹는점: 118 · 118-121 °C(lit.)
끓는 점: 400.5 · 400.5±25.0 °C(Predicted)
밀도: 1.334 · 1.334±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
산도 계수 (pKa): 4.44 · 4.44±0.17(Predicted)
BRN: 133870 · 133870
InChI: 1S/C8H8O3S/c9-6(3-4-8(10)11)7-2-1-5-12-7/h1-2,5H,3-4H2,(H,10,11)
InChIKey: ULJMYWHLMLRYSO-UHFFFAOYSA-N
SMILES: OC(=O)CCC(=O)c1cccs1

화학적 성질

Beige crystalline powder

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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.