4-Chloro-3-nitro-5-sulphamoylbenzoic acid

HCID 89893

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 22892-96-2
표준 SMILES: NS(=O)(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1Cl
InChIKey: ACYLUAGCBGTEJF-UHFFFAOYSA-N
분자식: C7H5ClN2O6S
평균 분자량: 280.64 g/mol
단동위원소 질량: 279.9556848

이름 및 식별자

우선 이름: 4-Chloro-3-nitro-5-sulphamoylbenzoic acid
IUPAC: 4-chloro-3-nitro-5-sulfamoylbenzoic acid
영어명: 4-Chloro-3-nitro-5-sulphamoylbenzoic acid
분자식: C7H5ClN2O6S
분자량: 280.64

이름 및 동의어

4-Chloro-3-nitro-5-sulphamoylbenzoic acidBenzoic acid, 3-(aminosulfonyl)-4-chloro-5-nitro-3-(aminosulfonyl)-4-chloro-5-nitrobenzoic acidEINECS 245-310-99NE2W7JJM32-chloro-3-nitro-5-carboxy-benzenesulphonamideDTXSID50177433RefChem:98438DTXCID2099924245-310-922892-96-24-chloro-3-nitro-5-sulfamoylbenzoic acid

이름 더 보기

TIMTEC-BB SBB003020LABOTEST-BB LT00847210Bumetanide Impurity 124-Chloro-3-nitro-5-sulfamoylBumetanil impurity 10Bumetanide Impurity 013-Amino admantane-1-ol4-Chloro-3-nitro-5-sulfamoylbenzoicAci

MFCD000586884-Chloro-3-nitro-5-sulfamoyl-benzoic AcidC7H5ClN2O6S4-chloro-5-nitro-3-sulfamoylbenzoic acidBumetanide Impurity 14-Chloro-3-nitro-5-sulfamoylbenzoicAcid3-nitro-4-chloro-5-sulfamoylbenzoic acid5-Aminosulfonyl-4-chloro-3-nitrobenzoic Acid

데이터베이스 식별자

CAS: 22892-96-2
PubChem CID: 89893
DTXSID: DTXSID50177433
UNII: 9NE2W7JJM3
EC Number: 245-310-9
Nikkaji: J318.355F

물성

구조 계산 물성

XLogP: 0.5
극성 표면적: 152 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 7
회전 가능 결합 수: 2
무거운 원자 수: 17
형식 전하: 0
복잡도: 427

물리화학적 성질

녹는점: 227 · 227-231 °C
끓는 점: 563.5 · 563.5±60.0 °C(Predicted)
밀도: 1.814 · 1.814±0.06 g/cm3(Predicted)
저장 조건: -20 °C · -20°C Freezer
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 2.82 · 2.82±0.10(Predicted)
색상: 미색부터 밝은 베이지까지
InChI: InChI=1S/C7H5ClN2O6S/c8-6-4(10(13)14)1-3(7(11)12)2-5(6)17(9,15)16/h1-2H,(H,11,12)(H2,9,15,16)
InChIKey: ACYLUAGCBGTEJF-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC([N+]([O-])=O)=C(Cl)C(S(N)(=O)=O)=C1

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.