5-Bromothiophene-3-carboxylic acid

HCID 12039978

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 100523-84-0
표준 SMILES: O=C(O)c1csc(Br)c1
InChIKey: YCNXGPMGMAKDPM-UHFFFAOYSA-N
분자식: C5H3BrO2S
평균 분자량: 207.05 g/mol
단동위원소 질량: 205.90371244

이름 및 식별자

우선 이름: 5-Bromothiophene-3-carboxylic acid
IUPAC: 5-bromothiophene-3-carboxylic acid
영어명: 5-bromothiophene-3-carboxylic acid
분자식: C5H3BrO2S
분자량: 207.05

이름 및 동의어

5-bromothiophene-3-carboxylic acid100523-84-05-BROMO-3-THIOPHENECARBOXYLIC ACIDDTXSID90476351RefChem:534139DTXCID90427161802-538-93-Thiophenecarboxylic acid, 5-bromo-MFCD086950745-bromo-thiophene-3-carboxylic acid5-bromothiophene-3-carboxylicacidAC-5469

이름 더 보기

EA1595-Bromothiophene-3-carboxylicaci5-Bromothiophene-3-carboxylic acid 97+%5-Bromothiophene-3-carboxylic acid≥ 97% (HPLC)5-bromothiophene-3-carboxylic acid ISO 9001：2015 REACH

NCGC00336468-012-BROMOTHIOPHENE-4-CARBOXYLIC ACID5-bromothiophene-3-carboxylic acid, 97%AM20070652FT-0646831SCHEMBL5686005-bromo-thiophene-3-formic acidYCNXGPMGMAKDPM-UHFFFAOYSA-N

데이터베이스 식별자

CAS: 100523-84-0
PubChem CID: 12039978
DTXSID: DTXSID90476351
EC Number: 802-538-9

물성

구조 계산 물성

XLogP: 2.2
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

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

물리화학적 성질

녹는점: 140 · 140-144°C
끓는 점: 318.9 · 318.9±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): 3.82 · 3.82±0.10(Predicted)
색상: 회백색
InChI: InChI=1S/C5H3BrO2S/c6-4-1-3(2-9-4)5(7)8/h1-2H,(H,7,8)
InChIKey: YCNXGPMGMAKDPM-UHFFFAOYSA-N
SMILES: C1SC(Br)=CC=1C(O)=O

화학적 성질

White to off-white 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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.