4-브로모티오펜-3-카르복실산

4-Bromo-3-thenoic acid

HCID 85546CAS 16694-17-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)c1cscc1Br
InChIKey: APBIZVFQQBCAAT-UHFFFAOYSA-N
분자식: C5H3BrO2S
평균 분자량: 207.05 g/mol
단동위원소 질량: 205.90371244

이름 및 식별자

우선 이름: 4-Bromo-3-thenoic acid
IUPAC: 4-bromothiophene-3-carboxylic acid
현지명: 4-브로모티오펜-3-카르복실산
영어명: 4-Bromothiophene-3-carboxylic acid
분자식: C5H3BrO2S
분자량: 207.05

이름 및 동의어

4-Bromo-3-thenoic acid3-Thiophenecarboxylic acid, 4-bromo-4-Bromo-3-thiophenecarboxylic acidFX6W43FRG74-bromothiophen-3-carboxylic acidEINECS 240-739-8DTXSID50168205RefChem:98136DTXCID3090696240-739-84-bromothiophene-3-carboxylic acid16694-17-0

이름 더 보기

4-브로모티오펜-3-카르복실산4-Bromo-3-carboxythiophene4-Bromothiophenecarboxylicacid4-Bromo-3-thiophenecarboxylicacid3-Bromo-4-thiophenecarboxylic acid4-Bromothiophene-3-carvoxylic acid4-Bromo-3-thiophenecarboxylic acid 97%

MFCD012330204-Bromo-thiophene-3-carboxylic acid4-bromothiophene-3-carboxylicacidUNII-FX6W43FRG7SCHEMBL2778839CS-D01184-bromo-3-thiophene-carboxylic acid4-bromo-thiophene 3-carboxylic acid

데이터베이스 식별자

CAS: 16694-17-0
PubChem CID: 85546
DTXSID: DTXSID50168205
UNII: FX6W43FRG7
EC Number: 240-739-8
Nikkaji: J236.821H

물성

구조 계산 물성

XLogP: 1.8
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: 128

물리화학적 성질

녹는점: 157 · 157-159℃
끓는 점: 318 · 318.0±27.0 °C(Predicted)
밀도: 1.923 · 1.923±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: 고체
산도 계수 (pKa): 3.63 · 3.63±0.20(Predicted)
색상: Off-white/faint brown
InChI: InChI=1S/C5H3BrO2S/c6-4-2-9-1-3(4)5(7)8/h1-2H,(H,7,8)
InChIKey: APBIZVFQQBCAAT-UHFFFAOYSA-N
SMILES: C1SC=C(Br)C=1C(O)=O

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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.