2-(1,3-티아졸-4-일)아세트산

4-Thiazoleacetic acid

HCID 236262CAS 7504-44-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)Cc1cscn1
InChIKey: PISMJKGQNDOCGA-UHFFFAOYSA-N
분자식: C5H5NO2S
평균 분자량: 143.17 g/mol
단동위원소 질량: 143.0040994

이름 및 식별자

우선 이름: 4-Thiazoleacetic acid
IUPAC: 2-(1,3-thiazol-4-yl)acetic acid
현지명: 2-(1,3-티아졸-4-일)아세트산
영어명: 2-(1,3-thiazol-4-yl)acetic acid
분자식: C5H5NO2S
분자량: 143.16

이름 및 동의어

7504-44-14-Thiazoleacetic acid2-(1,3-thiazol-4-yl)acetic acidDTXSID00284702RefChem:526955DTXCID80235853809-710-22-(Thiazol-4-yl)acetic acid2-(4-Thiazolyl)acetic Acid1,3-thiazol-4-ylacetic acidMFCD099919354-thiazolylacetic acid

이름 더 보기

2-(1,3-티아졸-4-일)아세트산2-(Thiazol-4-yl)1,3-Thiazole-4-ylacetic acid4-Thiazoleacetic acid (8CI, 9CI, aci)2-(1,3-thiazol-4-yl)acetic acid - [T87367]1,3-thiazol-4-ylacetic acid(SALTDATA: FREE)

4-Thiazoleacetic acid hydrochloride(1,3-thiazol-4-yl)acetic acidNSC-38515NSC-4000091,3-thiazol-4-ylacetic acid hydrochloride2-(4-Thiazolyl)aceticAcid4-carboxymethylthiazole4-thiazole acetic acid

데이터베이스 식별자

CAS: 7504-44-1
PubChem CID: 236262
DTXSID: DTXSID00284702
UNII: FG2ETP7MCY
EC Number: 809-710-2

물성

구조 계산 물성

XLogP: 0.5
극성 표면적: 78.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 9
형식 전하: 0
복잡도: 118

물리화학적 성질

녹는점: 139 °C · 139 °C
끓는 점: 313.7 · 313.7±17.0 °C(Predicted)
밀도: 1.437 · 1.437±0.06 g/cm3(Predicted)
저장 조건: -20 °C, · -20°C, sealed storage, away from moisture
산도 계수 (pKa): 4.07 · 4.07±0.10(Predicted)
물리적 상태: solid
InChI: InChI=1S/C5H5NO2S/c7-5(8)1-4-2-9-3-6-4/h2-3H,1H2,(H,7,8)
InChIKey: PISMJKGQNDOCGA-UHFFFAOYSA-N
SMILES: S1C=C(CC(O)=O)N=C1

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H318 (97.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264+P265, P273, P280, P305+P354+P338, P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.