2,4-ジフルオロベンゼンチオール

2,4-Difluorobenzene-1-thiol

HCID 2737073

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 1996-44-7
標準SMILES: Fc1ccc(S)c(F)c1
InChIKey: BICHBFCGCJNCAT-UHFFFAOYSA-N
分子式: C6H4F2S
平均分子量: 146.16 g/mol
単同位体質量: 146.00017757

名称と識別子

優先名称: 2,4-Difluorobenzene-1-thiol
IUPAC: 2,4-difluorobenzenethiol
現地名: 2,4-ジフルオロベンゼンチオール
英語名: 2,4-Difluorobenzenethiol
分子式: C6H4F2S
分子量: 146.16

名称と別名

2,4-difluorobenzene-1-thiolRefChem:443576626-557-52,4-Difluorothiophenol2,4-Difluorobenzenethiol1996-44-7Benzenethiol, 2,4-difluoro-MFCD002034772,4-difluoro-benzenethiolSCHEMBL414404CS-W018232D3342

名称をさらに表示

2,4-ジフルオロベンゼンチオール2,4-ジフルオロチオフェノールDifluorothiophenol2,4-Difluorobenzenet2,4-Difluorothiophenol97%2,4 - Difluoro Thiophenole2,4-Difluorothiophenol 97%2,4-Difluorobenzenethiol>Benzenethiol, 2,4-difluoro-

EN300-137002,4-Difluoro thiophenol2,4-Difluorothiophenol (technical)2,4-DifluorothioSCHEMBL7535522,4-Difluorothiophenol, 97%SCHEMBL29628503DTXSID70371815

データベース識別子

CAS: 1996-44-7
PubChem CID: 2737073
DTXSID: DTXSID70371815
EC Number: 626-557-5
Nikkaji: J2.046.853J

物性

構造計算による物性

XLogP: 2.5
極性表面積: 1 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: 0
重原子数: 9
形式電荷: 0
複雑度: 97.1

物理化学的性質

沸点: 59 °C/20 · 59 °C/20 mmHg (lit.)
比重(密度): 1.29 g/mL · 1.29 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.5235(lit.)
闪点: 121 °F · 121 °F
貯蔵温度: Inert atmosphere,Room Temperature
外見: clear liquid
酸解離定数(Pka): 5.78 · 5.78±0.48(Predicted)
色: Colorless to Light yellow
BRN: 2516728 · 2516728
InChI: 1S/C6H4F2S/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
InChIKey: BICHBFCGCJNCAT-UHFFFAOYSA-N
SMILES: Fc1ccc(S)c(F)c1
CAS データベース: 1996 · 1996-44-7(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H226 (97.8%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 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

Hazard Classes and CategoriesFlam. Liq. 3 (97.8%)

安全データ

wgk: 3
ridadr: UN 1993 3/PG 2
hs_code: 29309090
risk_code: 10-36/37/38
消防法: 危-4-2-III
hazard_code: Xi,F,F+
hazard_note: Irritant/Stench
safety_code: 16-26-36-36/37/39-23
hazard_class: 3
packing_group: III
Hazard Classifications: Flam. Liq. 3
ストレージクラス: 3 - Flammable liquids

化学と産業

調製方法 · 1 件

Industrially, 2,4-difluorobenzenethiol is used as a raw material for the manufacture of dyes, perfumes and other products. The synthesis of this chemical involves treating 2-fluoroaniline with sulfuric acid. This process produces 2,4-difluorobenzenethiol as a byproduct.