p-Chlorobenzenesulfonic acid (HCID 7400)

이름 및 식별자

우선 이름: p-Chlorobenzenesulfonic acid
IUPAC: 4-chlorobenzenesulfonic acid
현지명: 4-클로로벤젠설폰산
영어명: 4-Chlorobenzenesulfonic acid
분자식: C6H5ClO3S
분자량: 192.62

이름 및 동의어

4-CHLOROBENZENESULFONIC ACID98-66-8p-Chlorobenzenesulfonic acidBenzenesulfonic acid, 4-chloro-4-Chlorobenzenesulphonic acidp-Chlorophenylsulfonic acidBenzenesulfonic acid, p-chloro-DTXSID7044473EINECS 202-690-0BRN 22094865CN6B87IK2AI3-50012

이름 더 보기

4-클로로벤젠설폰산chlorobenzenesulfonic acidClosylatefonic Acid Hydratep-chlorophenylsulfonicacidp-chloro-benzenesulfonicaci4-chloro-benzenesulfonicaci4-Chlorobenzenesulfonec acid

DTXCID50244734-11-00-00107 (Beilstein Handbook Reference)P-CHLOROBENZENESULFONIC ACID [MI]RefChem:858023202-690-0InChI=1/C6H5ClO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,104-Chloro-benzenesulfonic acid4-chlorobenzene-1-sulfonic acid

데이터베이스 식별자

CAS: 98-66-8
PubChem CID: 7400
DTXSID: DTXSID7044473
ChEMBL: CHEMBL1224628
UNII: 5CN6B87IK2
EC Number: 202-690-0
Nikkaji: J30.579K

물성

구조 계산 물성

XLogP: 0.6
극성 표면적: 62.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 210

실험 및 물리화학적 성질

Melting Point67 °C

Collision Cross Section133.5 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID7044473]

물리화학적 성질

녹는점: 102 °C · 102 °C
끓는 점: 149 °C/22 · 149 °C/22 mmHg (lit.)
밀도: 1.449 · 1.449 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): -0.83 · -0.83±0.50(Predicted)
색상: White to Light yellow to Light orange
수용성: 물에 거의 녹지 않음
Merck: 14 · 14,2122
안정성: 안정적인. 강한 산화제와 호환되지 않습니다.
InChI: 1S/C6H5ClO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10)
InChIKey: RJWBTWIBUIGANW-UHFFFAOYSA-N
SMILES: OS(=O)(=O)c1ccc(Cl)cc1
NIST: 4 · 4-Chlorobenzene sulfonic acid(98-66-8)
EPA: 4 · Benzenesulfonic acid, 4-chloro- (98-66-8)

화학적 성질

greyish-beige flaked solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (90.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 61 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 13-09-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/18843

Hazard Classes and CategoriesAcute Tox. 4 (90.2%)

안전 및 보호

Protective Action Criteria (PAC) · 3건

1.5 [mg/m3]

17 [mg/m3]

99 [mg/m3]

독성 정보

RAIS Toxicity Values · 4건

0.1

SCREEN Current

1

PPRTV Current

EPA Provisional Peer-Reviewed Toxicity Values · 4건

p-Chlorobenzene sulfonic acid

PDF Document

Inadequate information to assess carcinogenic potential

2017

Hazard Quotient Level 0.1 or Cancer Risk Level 1E-06 · 6건

6.30e+03

8.20e+04

2.00e+03

1.00e+02

4.70e-01

1.00e-01

Hazard Quotient Level 3 or Cancer Risk Level 1E-04 · 6건

1.90e+04

2.50e+05

6.00e+03

1.00e+02

1.00e-01

Volatile

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: DB5074000
ridadr: UN 2583 8/PG 2
HS 번호: 29041000
risk_code: 34-22
hazard_code: C
safety_code: 26-27-28-36/37/39-45-24/25
포장분류: III
위험 등급: 8
Hazard Classifications: Acute Tox. 4 OralSkin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzenesulfonic acid, 4-chloro-: ACTIVE

응용 분야 · 3건

개요4-Chlorobenzenesulfonic acid is soluble in water and ethanol. Prepared by sulfonation of chlorobenzene with sulfuric acid; the water formed in the reaction is removed continuously. It can be hydrolyzed to chlorobenzene with steam at 190℃ and is used in the manufacture of 4-chloro-3-nitroben- zenesulfonic acid.

용도4-Chlorobenzenesulfonic acid was employed as anion dopants for the matrix-assisted laser desorption/ionization-mass spectrometry (MALDI-MS) of neutral oligosaccharides.

일반 설명4-Chlorobenzenesulfonic acid is the major polar by-product formed during the chemical synthesis of 1,1,1-trichloro-2,2-bis-(4-chlorophenyl)ethane (DDT).