CAS 15894-04-9 p-Fluorotoluene-alpha-thiol (HCID 85171)

名称と識別子

優先名称: p-Fluorotoluene-alpha-thiol
IUPAC: (4-fluorophenyl)methanethiol
現地名: 4-フルオロベンジルメルカプタン
英語名: 4-Fluorobenzyl mercaptan
分子式: C7H7FS
分子量: 142.19

名称と別名

15894-04-94-Fluorobenzenemethanethiolp-Fluorotoluene-alpha-thiolEINECS 240-031-9DTXSID50166544RefChem:858077DTXCID3089035240-031-94-Fluorobenzyl mercaptan(4-Fluorophenyl)methanethiol4-fluorobenzylmercaptanBenzenemethanethiol, 4-fluoro-

名称をさらに表示

4-フルオロベンジルメルカプタン4-フルオロベンゼンメタンチオール4-フルオロフェニルメタンチオール(4-フルオロフェニル)メタンチオール4-フルオロベンジルチオールP-フルオロベンゼンメタンチオール4-FLUOROBENZYL MERCA4-Fluorobenzylthiol98%4-fluoro-à-toluenethiol4-Fluorobenzylthiol 98%P-FLUOROBENZYL MERCAPTAN4-FluorobenzylMercaptan>

4-fluorobenzylthiolMFCD00040724(4-fluoro-phenyl)-methanethiolCHEMBL12245584-Fluoro benzyl mercaptan4-fluorophenylmethanethiol4-fluorobenzylmercaptanep-fluorobenzenemethanethiol

データベース識別子

CAS: 15894-04-9
PubChem CID: 85171
DTXSID: DTXSID50166544
ChEMBL: CHEMBL1224558
EC Number: 240-031-9
Nikkaji: J219.889D

物性

構造計算による物性

XLogP: 2.3
極性表面積: 1 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 9
形式電荷: 0
複雑度: 77

物理化学的性質

沸点: 72 · 72-74 °C/15 mmHg (lit.)
比重(密度): 1.157 g/mL · 1.157 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.545(lit.)
闪点: 170 °F · 170 °F
外見: 液体
酸解離定数(Pka): 9.53 · 9.53±0.10(Predicted)
比重: 1.157 · 1.157
色: 無色～淡黄色
BRN: 2242520 · 2242520
InChI: 1S/C7H7FS/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2
InChIKey: RKTRHMNWVZRZJQ-UHFFFAOYSA-N
SMILES: Fc1ccc(CS)cc1
CAS データベース: 15894 · 15894-04-9(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 14.3% (1 of 7) of reports.

Warning

H302 (85.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (71.4%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (85.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (85.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (85.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (71.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 7 reports by companies.；There are 3 notifications provided by 6 of 7 reports by companies with hazard statement code(s).；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 CategoriesAcute Tox. 4 (85.7%)；Acute Tox. 4 (71.4%)；Skin Irrit. 2 (85.7%)；Eye Irrit. 2 (85.7%)；Acute Tox. 4 (85.7%)；STOT SE 3 (71.4%)

安全データ

wgk: 3
ridadr: 1228
hs_code: 2930909899
risk_code: 20/21/22
消防法: 危-4-3-III
hazard_code: T
hazard_note: Toxic/Stench
safety_code: 23-27-36/39
hazard_class: 6.1
packing_group: III
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用4-Fluorobenzyl mercaptan may be used in the synthesis of the degradation products of fluorapacin, namely bis(4-fluorobenzyl)disulfide and bis(4-fluorobenzyl)tetrasulfide.

一般的な説明4-Fluorobenzyl mercaptan undergoes reaction with p-chloranil to afford mainly 2,5-dichloro-3,6-S-disubstituted benzoquinone and 2,6-dichloro-3,5-S-disubstituted benzoquinone.