5-Chlorothiophene-2-Sulfonamide

HCID 1241301CAS 53595-66-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: NS(=O)(=O)c1ccc(Cl)s1
InChIKey: RKLQLYBJAZBSEU-UHFFFAOYSA-N
분자식: C4H4ClNO2S2
평균 분자량: 197.7 g/mol
단동위원소 질량: 196.93719805

개요

5-Chlorothiophene-2-sulfonamide is a member of thiophenes.

이름 및 식별자

우선 이름: 5-Chlorothiophene-2-Sulfonamide
IUPAC: 5-chlorothiophene-2-sulfonamide
영어명: 5-Chlorothiophene-2-sulfonamide
분자식: C4H4ClNO2S2
분자량: 197.66

이름 및 동의어

5-Chlorothiophene-2-sulfonamide53595-66-75-Chloro-2-thiophenesulfonamide2-Thiophenesulfonamide, 5-chloro-BRN 0130728XTH0OV5X5XDTXSID10201809UNII-XTH0OV5X5XEC 700-252-84-18-00-06708 (Beilstein Handbook Reference)RefChem:102407DTXCID90124300

이름 더 보기

Compound Fr12864BUTTPARK 27\04-10orothiophene-2-suLTIMTEC-BB SBB0035655-Chlorothiophene-2-2-Chloro-5-sulfamoylthiophene5-Chlorothiophene-2-sulfomide5-Chlorothiophene-2-sulfonamid5-chloro-2-thiophenesulfonamid

5-Chlorothiophen-2-yl-sulfonamide5-CHLORO-THIOPHENE 2-SULFONAMIDE611-019-4700-252-8MFCD00052584C4H4ClNO2S25-chlorothiophene-2-sulphonamide5-chloranylthiophene-2-sulfonamide

데이터베이스 식별자

CAS: 53595-66-7
PubChem CID: 1241301
DTXSID: DTXSID10201809
ChEMBL: CHEMBL447118
ChEBI: CHEBI:194661
UNII: XTH0OV5X5X
EC Number: 700-252-8
Nikkaji: J59.672H

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 96.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 210

물리화학적 성질

녹는점: 113 · 113-117 °C(lit.)
끓는 점: 366.3 · 366.3±52.0 °C(Predicted)
밀도: 1.649 · 1.649±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 9.75 · 9.75±0.60(Predicted)
색상: White to Light yellow to Green
InChI: 1S/C4H4ClNO2S2/c5-3-1-2-4(9-3)10(6,7)8/h1-2H,(H2,6,7,8)
InChIKey: RKLQLYBJAZBSEU-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c1ccc(Cl)s1

화학적 성질

White to light yellow crystal 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Cease Manufacture Update: 29-09-2009 https://echa.europa.eu/registration-dossier/-/registered-dossier/1586

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
rtecs: XN0296000
HS 번호: 29350090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-45-37/39
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도5-Chlorothiophene-2-sulfonamide may be used in the synthesis of non-benzofused bicyclo[4.2.1]nonanes.

일반 설명5-Chlorothiophene-2-sulfonamide is an aromatic sulfonamide. It undergoes Rh-catalyzed aerobic N-alkylation with benzyl alcohol to yield the corresponding N-alkylated sulfonamide.