5-Bromothiophene-2-sulfonyl chloride

HCID 2733924

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 55854-46-1
표준 SMILES: O=S(=O)(Cl)c1ccc(Br)s1
InChIKey: WGYBIEOLAFYDEC-UHFFFAOYSA-N
분자식: C4H2BrClO2S2
평균 분자량: 261.5 g/mol
단동위원소 질량: 259.83681108

이름 및 식별자

우선 이름: 5-Bromothiophene-2-sulfonyl chloride
IUPAC: 5-bromothiophene-2-sulfonyl chloride
영어명: 5-Bromothiophenesulfonyl chloride
분자식: C4H2BrClO2S2
분자량: 261.54

이름 및 동의어

5-Bromothiophene-2-sulfonyl chloride55854-46-15-Bromo-2-thiophenesulfonyl chlorideDTXSID70370040RefChem:534136DTXCID10321076611-324-25-bromothiophenesulfonyl chloride5-bromothiophene-2-sulphonyl chloride5-Bromo-thiophene-2-sulfonyl chloride2-Thiophenesulfonyl chloride, 5-bromo-MFCD00084909

이름 더 보기

SBB003086AKOS B019399636223_ALDRICHAKOS BBS-00004606BUTTPARK 21\07-095-bromothiophene-2TIMTEC-BB SBB003086ART-CHEM-BB B0193995-Bromothiophenesulf

(5-bromo(2-thienyl))chlorosulfone5-bromothiophene-2-sulfonylchloride5-Bromo-2-thiophenesulfonylchlorideSCHEMBL170735-bromo-thiophenesulfonyl chlorideALBB-000203(5-Bromothien-2-yl)sulfonylchlorideGEO-00589

데이터베이스 식별자

CAS: 55854-46-1
PubChem CID: 2733924
DTXSID: DTXSID70370040
EC Number: 611-324-2
Nikkaji: J1.998.397H

물성

구조 계산 물성

XLogP: 3
극성 표면적: 70.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 210

물리화학적 성질

녹는점: 40 · 40-44 °C (lit.)
끓는 점: 100 · 100-102 °C/0.5 mmHg (lit.)
밀도: 1.985 · 1.985±0.06 g/cm3(Predicted)
인화점: 230 °F · >230 °F
저장 조건: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
물리적 상태: 결정성 분말
색상: Off-white/ faint lemon
InChI: 1S/C4H2BrClO2S2/c5-3-1-2-4(9-3)10(6,7)8/h1-2H
InChIKey: WGYBIEOLAFYDEC-UHFFFAOYSA-N
SMILES: ClS(=O)(=O)c1ccc(Br)s1

화학적 성질

light yellow crystalline low melting solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 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 Corr. 1B (100%)

안전 데이터

wgk: 3
ridadr: UN 3261 8/PG 2
HS 번호: 29349990
risk_code: 34-43-36/37/38-20/21/22
hazard_code: C,Xi,Xn
safety_code: 26-36/37/39-45-28A-25-36
포장분류: II
위험 등급: 8
위험 참고 사항: Harmful/Corrosive
Hazard Classifications: Skin Corr. 1BSkin Sens. 1
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

응용 분야 · 1건

용도5-Bromothiophene-2-sulfonyl chloride serves as a starting material for the synthesis of sulfonamide compounds[1]. The reagent reacts with 4-chloroanisole to yield the corresponding sulfone product, and couples with 2-aminobenzoic acid in acetone at room temperature using DMAP[1][3]. It functionalizes m-THPP via sulfonate linkers in dry THF with K2CO3, where base selection and temperature control the distribution of mono- and tetrasubstituted derivatives[2]. The compound acts as a sulfonylating agent in dichloromethane with triethylamine, and reacts with glycine tert-butyl ester hydrochloride in a dioxane/water mixture containing Et3N[4][5].