2-클로로-5-니트로벤젠술폰산

2-Chloro-5-nitrobenzenesulfonic acid

HCID 7310CAS 96-73-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)O)c1
InChIKey: GNTARUIZNIWBCN-UHFFFAOYSA-N
분자식: C6H4ClNO5S
평균 분자량: 237.62 g/mol
단동위원소 질량: 236.94987091

이름 및 식별자

우선 이름: 2-Chloro-5-nitrobenzenesulfonic acid
IUPAC: 2-chloro-5-nitrobenzenesulfonic acid
현지명: 2-클로로-5-니트로벤젠술폰산
영어명: 2-Chloro-5-nitrobenzenesulfonic acid
분자식: C6H4ClNO5S
분자량: 237.62

이름 및 동의어

2-Chloro-5-nitrobenzenesulfonic acid96-73-1Benzenesulfonic acid, 2-chloro-5-nitro-2-Chloro-5-nitrobenzenesulphonic acid2-chloro-5-nitro-benzenesulfonic acidNSC 5375MFCD00065336NSC-53752-chloro-5-nitrobenzene-1-sulfonic acid2-chloro-5-nitrosulfobenzene3-Sulfo-4-chloronitrobenzene2-CHLORO-5-NITROBENZENESULFONICACID

이름 더 보기

2-클로로-5-니트로벤젠술폰산2-Chloro-5-nitrobenzenesulfonec acid

NSC53752-chloro-5-nitro-benzenesulfonicacip-nitrochlorobenzene-o-sulfonic acidEINECS 202-528-94-Nitrochlorobenzene-2-sulfonic acid1-Chloro-4-nitrobenzene-2-sulfonic AcidAI3-088985VP8RW8UPB

데이터베이스 식별자

CAS: 96-73-1
PubChem CID: 7310
DTXSID: DTXSID3059137
UNII: 5VP8RW8UPB
EC Number: 202-528-9
Nikkaji: J3.575K

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 109 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 1
무거운 원자 수: 14
형식 전하: 0
복잡도: 318

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Nitrobenzesulfonic Acids

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physical DescriptionSolid; [Sigma-Aldrich MSDS]

물리화학적 성질

녹는점: 300 °C · >300°C
밀도: 1.651 · 1.651 (estimate)
굴절률: 1.6 · 1.6000 (estimate)
저장 조건: Refrigerator
물리적 상태: 고체
산도 계수 (pKa): -1.73 · -1.73±0.33(Predicted)
EPA: 2 · Benzenesulfonic acid, 2-chloro-5-nitro- (96-73-1)

화학적 성질

Tan 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 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazards Summary · 1건

Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; May cause skin sensitization; [Sigma-Aldrich MSDS] Search for (96-73-1[EC/RN Number]) AND (dermatitis OR allergic OR sensitizer OR sensitization OR sensitisation): no results; [PubMed] See 4-Nitrobenzenesulfonic acid.

Hazard Classes and CategoriesSkin Corr. 1B (100%)

독성 정보

Adverse EffectsDermatotoxin - Skin burns.

안전 데이터

tsca: TSCA listed

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzenesulfonic acid, 2-chloro-5-nitro-: ACTIVE

응용 분야 · 1건

용도Amination of 2-Chloro-5-nitrobenzenesulfonic Acid gives 4-nitroaniline- 2-sulfonic acid [96-75-3], which is used as a diazo component or reduced to the important colorant intermediate 2,5-diaminobenzenesulfonic acid [88-45-9]. Chlorination of 2-Chloro-5-nitrobenzenesulfonic Acid in aqueous solution is a more facile route to 2,6- dichloro-4-nitroaniline than chlorination of 4-nitroaniline.

제조 방법

생산 방법4-Chloronitrobenzene is sulfonated with 65 % oleum at 115 ℃; special precaution must be taken to control temperature. Work-up is by quenching and isolation of the sodium salt after it has been salted out.