2-메틸-티오펜-3-카르복실산

2-Methylthiophene-3-carboxylic acid

HCID 4625409CAS 1918-78-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1sccc1C(=O)O
InChIKey: YJZOPBSZDIBXBG-UHFFFAOYSA-N
분자식: C6H6O2S
평균 분자량: 142.18 g/mol
단동위원소 질량: 142.00885043

이름 및 식별자

우선 이름: 2-Methylthiophene-3-carboxylic acid
IUPAC: 2-methylthiophene-3-carboxylic acid
현지명: 2-메틸-티오펜-3-카르복실산
영어명: 2-Methyl-thiophene-3-carboxylic acid
분자식: C6H6O2S
분자량: 142.18

이름 및 동의어

2-methylthiophene-3-carboxylic acid1918-78-1DTXSID00405016RefChem:264021DTXCID50355870696-540-52-methyl-thiophene-3-carboxylic acid3-Thiophenecarboxylic acid, 2-methyl-MFCD018598912-methyl-3-thiophenecarboxylic acidSCHEMBL4534972-methyl-3-thiophene carboxylic acid

이름 더 보기

2-메틸-티오펜-3-카르복실산3-Carboxy-2-methylthiophene2-methylthiophene-3-carboxylicaci3-Thiophenecarboxylicacid, 2-Methyl-3-Carboxy-2-methylthiophene, 2-Methyl-3-thenoic acid

ammoniumthiocarbamate2-methylthiopA4230AM20090122FT-0646979AI-942/25034218SCHEMBL47848422-methyl-3-thienylcarboxylic acid

데이터베이스 식별자

CAS: 1918-78-1
PubChem CID: 4625409
DTXSID: DTXSID00405016
EC Number: 696-540-5
Nikkaji: J2.942.275C

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 65.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 9
형식 전하: 0
복잡도: 124

물리화학적 성질

녹는점: 106 · 106-111 °C
끓는 점: 271.5 · 271.5±20.0 °C(Predicted)
밀도: 1.319 · 1.319±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C(protect from light)
물리적 상태: 고체
산도 계수 (pKa): 4.44 · 4.44±0.20(Predicted)
색상: 갈색
InChI: InChI=1S/C6H6O2S/c1-4-5(6(7)8)2-3-9-4/h2-3H,1H3,(H,7,8)
InChIKey: YJZOPBSZDIBXBG-UHFFFAOYSA-N
SMILES: C1(C)SC=CC=1C(O)=O

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

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)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.