p-Chlorobenzenesulfonic acid (HCID 7400)

名称と識別子

優先名称: p-Chlorobenzenesulfonic acid
IUPAC: 4-chlorobenzenesulfonic acid
現地名: 4-クロロベンゼンスルホン酸水和物
英語名: 4-Chlorobenzenesulfonic acid
分子式: C6H5ClO3S
分子量: 192.62

名称と別名

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

名称をさらに表示

4-クロロベンゼンスルホン酸水和物P-クロロベンゼンスルホン酸4-クロロベンゼンスルホン酸n水和物P‐クロロベンゼンスルホン酸4-クロロベンゼンスルホン酸 HYDRATE4-クロロベンゼンスルホン酸chlorobenzenesulfonic 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

データベース識別子

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

物性

構造計算による物性

XLogP: 0.6
極性表面積: 62.8 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 210

実験および物理化学的性質

Melting Point67 °C

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

物理化学的性質

融点: 102 °C · 102 °C
沸点: 149 °C/22 · 149 °C/22 mmHg (lit.)
比重(密度): 1.449 · 1.449 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: Chloroform (Slightly), Methanol (Sparingly)
外見: 個体
酸解離定数(Pka): -0.83 · -0.83±0.50(Predicted)
色: White to Light yellow to Light orange
水溶解度: 非常にかすかな濁り
Merck: 14 · 14,2122
安定性: 安定。強力な酸化剤とは相容れない。
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
CAS データベース: 98 · 98-66-8(CAS DataBase Reference)
NISTの化学物質情報: 4 · 4-Chlorobenzene sulfonic acid(98-66-8)
EPAの化学物質情報: 4 · Benzenesulfonic acid, 4-chloro- (98-66-8)

化学的性質

化学的特性greyish-beige flaked solid

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

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

Hazard Classes and CategoriesAcute Tox. 4 (90.2%)

安全と保護具

Protective Action Criteria (PAC) · 3 件

1.5 [mg/m3]

17 [mg/m3]

99 [mg/m3]

毒性情報

RAIS Toxicity Values · 4 件

0.1

SCREEN Current

1

PPRTV Current

EPA Provisional Peer-Reviewed Toxicity Values · 4 件

p-Chlorobenzene sulfonic acid

PDF Document

Inadequate information to assess carcinogenic potential

2017

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

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 · 6 件

1.90e+04

2.50e+05

6.00e+03

1.00e+02

1.00e-01

Volatile

安全データ

wgk: 3
tsca: TSCA listed
rtecs: DB5074000
ridadr: UN 2583 8/PG 2
hs_code: 29041000
risk_code: 34-22
hazard_code: C
safety_code: 26-27-28-36/37/39-45-24/25
hazard_class: 8
packing_group: III
Hazard Classifications: Acute Tox. 4 OralSkin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

用途と製造

General Manufacturing InformationBenzenesulfonic acid, 4-chloro-: ACTIVE

応用分野 · 4 件

用途有機合成原料。

説明4-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.

使用4-Chlorobenzenesulfonic acid was employed as anion dopants for the matrix-assisted laser desorption/ionization-mass spectrometry (MALDI-MS) of neutral oligosaccharides.

一般的な説明4-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).