5-클로로-2-티오펜아세트산

2-(5-chlorothiophen-2-yl)acetic Acid

HCID 4426716CAS 13669-19-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)Cc1ccc(Cl)s1
InChIKey: QAHATWMAZYFBSC-UHFFFAOYSA-N
분자식: C6H5ClO2S
평균 분자량: 176.62 g/mol
단동위원소 질량: 175.9698783

이름 및 식별자

우선 이름: 2-(5-chlorothiophen-2-yl)acetic Acid
IUPAC: 2-(5-chlorothiophen-2-yl)acetic acid
현지명: 5-클로로-2-티오펜아세트산
영어명: 5-chloro-2-Thiopheneacetic acid
분자식: C6H5ClO2S
분자량: 176.62

이름 및 동의어

13669-19-72-(5-chlorothiophen-2-yl)acetic AcidDTXSID00403173RefChem:252917DTXCID70354027853-757-1(5-chloro-2-thienyl)acetic acid2-Thiopheneacetic acid, 5-chloro-MFCD018598755-chloro-2-thiopheneacetic acid(5-chlorothiophen-2-yl)acetic acidF2145-0500

이름 더 보기

5-클로로-2-티오펜아세트산

5-chlorothiophene-2-acetic acidSCHEMBL192389orb3029671QAHATWMAZYFBSC-UHFFFAOYSA-N5-Chlorothiophen-2-yl-acetic acidSMSSF-0613649NAA669192-(5-chloro-2-thienyl)acetic acid

데이터베이스 식별자

CAS: 13669-19-7
PubChem CID: 4426716
DTXSID: DTXSID00403173
EC Number: 853-757-1

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 65.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 10
형식 전하: 0
복잡도: 140

물리화학적 성질

녹는점: 65.5 · 65.5-66 °C
끓는 점: 112 · 112-115 °C(Press: 0.5 Torr)
밀도: 1.492 · 1.492±0.06 g/cm3(Predicted)
저장 조건: -20 °C, · -20°C, sealed storage, away from moisture
산도 계수 (pKa): 4.1 · 4.10±0.10(Predicted)
InChI: InChI=1S/C6H5ClO2S/c7-5-2-1-4(10-5)3-6(8)9/h1-2H,3H2,(H,8,9)
InChIKey: QAHATWMAZYFBSC-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)SC(Cl)=CC=1

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.