2-クロロ-5-(フルオロスルホニル)安息香酸

2-Chloro-5-(fluorosulpho)benzoic acid

HCID 88873CAS 21346-66-7

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)c1cc(S(=O)(=O)F)ccc1Cl
InChIKey: HXVUCIYXBTYQLK-UHFFFAOYSA-N
分子式: C7H4ClFO4S
平均分子量: 238.62 g/mol
単同位体質量: 237.9502856

名称と識別子

優先名称: 2-Chloro-5-(fluorosulpho)benzoic acid
IUPAC: 2-chloro-5-fluorosulfonylbenzoic acid
現地名: 2-クロロ-5-(フルオロスルホニル)安息香酸
英語名: 2-Chloro-5-(fluorosulfonyl)benzoic acid
分子式: C7H4ClFO4S
分子量: 238.62

名称と別名

2-Chloro-5-(fluorosulfonyl)benzoic acid21346-66-72-Chloro-5-(fluorosulpho)benzoic acidDTXSID90175615EINECS 244-338-9RefChem:469216DTXCID8098106244-338-92-chloro-5-fluorosulfonylbenzoic acidMFCD000074182-Chloro-5-fluorosulfonyl-benzoic acidBenzoic acid, 2-chloro-5-(fluorosulfonyl)-

名称をさらに表示

2-クロロ-5-(フルオロスルホニル)安息香酸TIMTEC-BB SBB0007772-CHLORO-5-(FLUOROSULFONIC)BENZOIC ACID2-CHLORO-5-(FLUOROSULFONYL)-BENZOIC ACID 99+%2-chloro-5-(fluorosulfonyl)benzenemacetic acid

BC9AEF86JWSCHEMBL394260SBB000777AKOS0273832202-Chloro-5-(fluorosulfonyl)benzoicacidVS-0013NCGC00664816-01SY133312

データベース識別子

CAS: 21346-66-7
PubChem CID: 88873
DTXSID: DTXSID90175615
UNII: BC9AEF86JW
EC Number: 244-338-9
Nikkaji: J124.159A

物性

構造計算による物性

XLogP: 2
極性表面積: 79.8 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 323

物理化学的性質

融点: 148 · 148-150 °C(lit.)
沸点: 370 · 370.0±32.0 °C(Predicted)
比重(密度): 1.5768 · 1.5768 (estimate)
酸解離定数(Pka): 2.05 · 2.05±0.25(Predicted)

化学的性質

化学的特性White to slightly brown crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (97.4%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

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

Aggregated GHS information provided per 39 reports by companies from 2 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.