2-Chlorobenzenesulfonamide (HCID 81410)

名称と識別子

優先名称: 2-Chlorobenzenesulfonamide
IUPAC: 2-chlorobenzenesulfonamide
現地名: 2-クロロベンゼンスルホンアミド
英語名: o-Chlorobenzenesulfonamide
分子式: C6H6ClNO2S
分子量: 191.64

名称と別名

2-Chlorobenzenesulfonamide6961-82-6o-ChlorobenzenesulfonamideBenzenesulfonamide, o-chloro-DTXSID20449794BT2I28A0CNSC-62927DTXCID0024979A-4097RefChem:86451230-156-72-chlorobenzene-1-sulfonamide

名称をさらに表示

2-クロロベンゼンスルホンアミド2-クロロ-ベンゼンスルホンアミドo-クロロベンゼンスルホンアミドorobenzenesuLBUTTPARK 37\11-77o-ChlorobenzenesulfoVenetoclax Impurity 602-CHLOROBEZENESULFONAMIDEP-CHLOROBENZENE SUFONAMIDE2-chloro-benzenedulfonamido-chlorobenzenesulphonamide

Benzenesulfonamide, 2-chloro-2-CHLOROBENZENESULPHONAMIDEMFCD000519742-Chloro-benzenesulfonamide2-chlorophenylsulfonamideNSC 629272-chlorobenzene sulphonamide12002-50-5

データベース識別子

CAS: 6961-82-6
PubChem CID: 81410
DTXSID: DTXSID2044979
ChEMBL: CHEMBL367983
UNII: 4BT2I28A0C
EC Number: 230-156-7
Nikkaji: J266.003B

物性

構造計算による物性

XLogP: 0.7
極性表面積: 68.5 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: 221

実験および物理化学的性質

LogP0.79

Collision Cross Section133.5 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID2044979]

物理化学的性質

融点: 189 · 189-193 °C(lit.)
沸点: 352.9 · 352.9±44.0 °C(Predicted)
比重(密度): 1.408 · 1.408 (estimate)
屈折率: 1.6 · 1.6000 (estimate)
貯蔵温度: Refrigerator
溶解性: DMSO（微量）、メタノール（微量）
酸解離定数(Pka): 9.66 · 9.66±0.60(Predicted)
外見: 個体
色: オフホワイト
水溶解度: 498.3 mg/L · 498.3mg/L(15℃)
BRN: 2937540 · 2937540
InChI: 1S/C6H6ClNO2S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,(H2,8,9,10)
InChIKey: JCCBZCMSYUSCFM-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c1ccccc1Cl
CAS データベース: 6961 · 6961-82-6(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2-Chlorobenzenesulfonamide(6961-82-6)
EPAの化学物質情報: 2 · Benzenesulfonamide, 2-chloro- (6961-82-6)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (32.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 62 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and CategoriesAcute Tox. 4 (32.3%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29350090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing InformationBenzenesulfonamide, 2-chloro-: ACTIVE

応用分野 · 2 件

使用2-Chlorobenzenesulfonamide may be used in the synthesis of 2-chloro-N-(4-methoxybenzoyl)benzenesulfonamide and 1,2,4-thiadiazine ,1-dioxides.

一般的な説明2-Chlorobenzenesulfonamide is a halogenated sulfonamide derivative. It is formed as one of the major degradation product of chlorosulfuron. Crystals of 2-chlorobenzenesulfonamide exhibit monoclinic space group Cc. Its molecules are linked by N1—H11···O1 and N1—H12···O2 hydrogen bonding to form an infinite 3-D molecular network.