3,4-ジフルオロベンゼンチオール

3,4-Difluorobenzenethiol

HCID 2778378

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 60811-24-7
標準SMILES: Fc1ccc(S)cc1F
InChIKey: BGVRHDQMTMPAEZ-UHFFFAOYSA-N
分子式: C6H4F2S
平均分子量: 146.16 g/mol
単同位体質量: 146.00017763

名称と識別子

優先名称: 3,4-Difluorobenzenethiol
IUPAC: 3,4-difluorobenzenethiol
現地名: 3,4-ジフルオロベンゼンチオール
英語名: 3,4-DIFLUOROTHIOPHENOL
分子式: C6H4F2S
分子量: 146.16

名称と別名

3,4-difluorobenzenethiolRefChem:486033628-359-43,4-Difluorothiophenol60811-24-73,4-Difluoro thiophenol3,4-difluorobenzene-1-thiolBenzenethiol, 3,4-difluoro-MFCD030942793,4-difluoro benzenethiol3,4-difluorobenzene-thiol3,4-Difluorothiophenol, 96%

名称をさらに表示

3,4-ジフルオロベンゼンチオール3,4-ジフルオロチオフェノール3,4-ジフルオロチオフェノール, 96%3,4-DIFLUOROTHIOPHEN3,4 Difluoro Thiophenole3,4-Difluorothiophenol97%3,4-Difluorothiophenol 97%3,4-Difluorobenzenethiol>3,4-Difluorobenzene-1-thiolBenzenethiol, 3,4-difluoro- (9CI)3,4-difluorothiophenol2-chlorothiophenol

DTXSID60380890AKOS009031157AC-11522PD193853D41213,4-difluoro-thiophenol3.4-DifluorobenzenethiolFT-0614270

データベース識別子

CAS: 60811-24-7
PubChem CID: 2778378
DTXSID: DTXSID60380890
EC Number: 628-359-4
Nikkaji: J2.884.307K

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

物理化学的性質

融点: 34 °C · 34 °C
沸点: 169 · 169-170 °C (lit.)
比重(密度): 1.323 g/mL · 1.323 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.528(lit.)
闪点: 120 °F · 120 °F
貯蔵温度: 2 · 2-8°C
外見: clear liquid
酸解離定数(Pka): 5 · 5+-.0.10(Predicted)
色: Colorless to Light yellow
CAS データベース: 60811 · 60811-24-7(CAS DataBase Reference)

化学的性質

化学的特性Colorless liquid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, 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 43 reports by companies from 6 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.

危険有害性情報

Hazard Classes and CategoriesFlam. Liq. 3 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.7%)

安全データ

wgk: 3
ridadr: UN 1993 3/PG 3
hs_code: 29309090
risk_code: 10-36/37/38
消防法: 危-4-2-III
hazard_code: Xi
hazard_note: Irritant/Stench
safety_code: 16-26-36
hazard_class: 3
packing_group: III

化学と産業

応用分野 · 2 件

使用3,4-Difluorothiophenol may be used:To prepare a novel 3,4-difluorophenylthiomethyl group containing phthalazine derivative, which shows high cytotoxic activity.To prepare a fluorothiophenyl modified poly(vinyl chloride) membrane with improved gas permeability efficiency.As a ligand to synthesize noble metal quantum clusters (QCs).To prepare ethyl 5-(aminosulfonyl)-2-[(3,4-difluorophenyl)thio]nicotinate, an intermediate for preparing potent thioether benzenesulfonamide inhibitors of carbonic anhydrases II and IV.

一般的な説明3,4-Difluorothiophenol is a halo-substituted thiol derivative.