4-Chloro-3-sulfamoylbenzoic acid (HCID 14568)

개요

4-chloro-3-sulfamoylbenzoic acid is a sulfonamide.

이름 및 식별자

우선 이름: 4-Chloro-3-sulfamoylbenzoic acid
IUPAC: 4-chloro-3-sulfamoylbenzoic acid
영어명: 4-Chloro-5-sulphamoylbenzoic acid
분자식: C7H6ClNO4S
분자량: 235.64

이름 및 동의어

4-Chloro-3-sulfamoylbenzoic acid1205-30-7Benzoic acid, 3-(aminosulfonyl)-4-chloro-Sulfamido-3-chlorobenzoic acidDTXSID50152881RefChem:521500DTXCID4075372214-882-14-Chloro-5-sulphamoylbenzoic acid3-(Aminosulfonyl)-4-chlorobenzoic acid4-Chloro-3-SulfamoYl-Benzoic AcidMFCD00012375

이름 더 보기

Clopamide EP Impurity C4-CHLORO-3-SULPHAMOYLBENZOIC ACIDUOI4- Cl - -3-Compound PDK00444-Chloro-5-sulphamoyClopamide Impurity C

BENZOIC ACID, 4-CHLORO-3-SULFAMOYL-Q45HDN52UHSCHEMBL3297324-Chloro-3-sulfamoylbenzoicacidCSBA4-Chloro-3-Sulfamoyl Benzoic Acid3-Sulfamoyl-4-chlorobenzoic Acid4-Chloro-5-sulfamoylbenzoic Acid

데이터베이스 식별자

CAS: 1205-30-7
PubChem CID: 14568
DTXSID: DTXSID50152881
ChEMBL: CHEMBL5497885
ChEBI: CHEBI:143391
UNII: Q45HDN52UH
EC Number: 214-882-1
Nikkaji: J65.444B

물성

구조 계산 물성

XLogP: 0.6
극성 표면적: 106 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 323

물리화학적 성질

녹는점: 256 · 256-258 °C (lit.)
끓는 점: 502.4 · 502.4±60.0 °C(Predicted)
밀도: 1.649 · 1.649±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 3.44 · 3.44±0.10(Predicted)
색상: 흰색에서 황백색까지
InChI: InChI=1S/C7H6ClNO4S/c8-5-2-1-4(7(10)11)3-6(5)14(9,12)13/h1-3H,(H,10,11)(H2,9,12,13)
InChIKey: FHQAWINGVCDTTG-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(Cl)C(S(N)(=O)=O)=C1

화학적 성질

Off-White Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 5.1% (3 of 59) of reports.

Warning

H315 (93.2%): 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 59 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 09-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/27374

Hazard Classes and CategoriesSkin Irrit. 2 (93.2%)

안전 데이터

wgk: 3
rtecs: DG5642600
독성: mouse,LD50,intravenous,> 2gm/kg (2000mg/kg),BEHAVIORAL: ATAXIABEHAVIORAL: TREMORLUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION,Kiso to Rinsho. Clinical Report. Vol. 16, Pg. 2275, 1982.
HS 번호: 29350090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도4-Chloro-3-sulfamoylbenzoic Acid (cas# 1205-30-7) is a compound useful in organic synthesis.

일반 설명4-Chloro-3-sulfamoylbenzoic acid is the major metabolite of tripamide (N-(4-aza-endo-tricyclo[5.2.1.0(2,6))]-decan-4-yl)-4-chloro-3-sulfamoylbenzamide), new antihypertensive agent. It is present as impurity in clopamide tablets and has been quantitated by chromatographic-densitometric method.