3-Bromothiophene-2-carboxylic acid

HCID 2739688

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 7311-64-0
표준 SMILES: O=C(O)c1sccc1Br
InChIKey: VQQLWBUTTMNMFT-UHFFFAOYSA-N
분자식: C5H3BrO2S
평균 분자량: 207.05 g/mol
단동위원소 질량: 205.90371244

이름 및 식별자

우선 이름: 3-Bromothiophene-2-carboxylic acid
IUPAC: 3-bromothiophene-2-carboxylic acid
영어명: 3-Bromothiophene-2-carboxylic acid
분자식: C5H3BrO2S
분자량: 207.05

이름 및 동의어

3-Bromothiophene-2-carboxylic acid7311-64-0DTXSID30372328RefChem:277820DTXCID80323360629-183-03-bromo-2-thiophenecarboxylic acidMFCD00052291bromothiophenecarboxylicbromo-thiophene-2-carboxylic acid3-bromothiphene-2-carboxylic acidSTL426212

이름 더 보기

3-Bromothiophene-2-carboxylic acid ,98%THCOOH-BrBUTTPARK 97\04-30RARECHEM AL BO 23853-Bromothiophene-2-c3-Bromothiophene-2-carboxyL3-BroMothiophene-2-carboxylic acid32-Thiophenecarboxylicacid, 3-bromo-

FS-1606PB25929SY017647EN300-42764AF-960/00468043Z4315510123-BROMO-2-THENOIC ACID3-Bromothiophene-2-carboxylicacid

데이터베이스 식별자

CAS: 7311-64-0
PubChem CID: 2739688
DTXSID: DTXSID30372328
EC Number: 629-183-0
Nikkaji: J1.423.658I

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

물리화학적 성질

녹는점: 197 · 197-201 °C(lit.)
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
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 3.09 · 3.09±0.10(Predicted)
색상: 흰색에서 거의 흰색
BRN: 121585 · 121585
InChI: 1S/C5H3BrO2S/c6-3-1-2-9-4(3)5(7)8/h1-2H,(H,7,8)
InChIKey: VQQLWBUTTMNMFT-UHFFFAOYSA-N
SMILES: OC(=O)c1sccc1Br

화학적 성질

white to light yellow crystal powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (13%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (13%)

안전 데이터

wgk: 3
HS 번호: 29349990
risk_code: 43-36/37/38
hazard_code: Xi
safety_code: 36/37-37/39-26
위험 등급: IRRITANT
Hazard Classifications: Skin Sens. 1
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도3-Bromothiophene-2-carboxylic acid serves as a reactant in continuous flow synthesis with boronic acids to produce 3-phenylthiophene-2-carboxylic acid, and acts as a precursor for generating dianions via metal-halogen exchange with tert-butyllithium for the preparation of chalcogenorhodamines[5][6].