4-Fluorophenol (HCID 9732)

概要

4-fluorophenol is a fluorophenol that is phenol in which the hydrogen para- to the hydroxy group has been replaced by a fluorine. It is a fluorophenol and a member of monofluorobenzenes.

名称と識別子

優先名称: 4-Fluorophenol
IUPAC: 4-fluorophenol
現地名: 4-フルオロフェノール
英語名: 4-Fluorophenol
分子式: C6H5FO
分子量: 112.1

名称と別名

4-FLUOROPHENOL371-41-5p-FluorophenolPhenol, 4-fluoro-Phenol, p-fluoro-K6DT6TR5E5NSC-10295DTXSID0052047CHEBI:42533RefChem:99038DTXCID5030614206-736-0

名称をさらに表示

4-フルオロフェノールp-フルオロフェノール4-フルオロフェノル4フルオロフェノ-ル4‐フルオロフェノール4-フルオロフェノール, 99%p-フルオロフェノール, 99%FluorophenolFPO4-F-PhOHp-Fluorohenol4-Fluorphenolp-FluorphenolP-flrorophenol4-fluoro-pheno

MFCD000023164-Fluoro-phenolPARA-FLUOROPHENOLFPNCCRIS 665EINECS 206-736-0NSC 10295BRN 1362752

データベース識別子

CAS: 371-41-5
PubChem CID: 9732
DTXSID: DTXSID0052047
ChEMBL: CHEMBL56226
ChEBI: CHEBI:42533
UNII: K6DT6TR5E5
EC Number: 206-736-0
Nikkaji: J34.560A

物性

構造計算による物性

XLogP: 1.8
極性表面積: 20.2 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: 0
重原子数: 8
形式電荷: 0
複雑度: 66.9

実験および物理化学的性質

Chemical ClassesOther Classes -> Phenols

PFASPFAS -> Suspected persistent, mobile, toxic (PMT) PFAS or PFAS-like compounds

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP1.71

Vapor Pressure1.19 [mmHg]

Physical DescriptionWhite crystalline solid with an odor like phenol; [Alfa Aesar MSDS]

物理化学的性質

融点: 43 · 43-46 °C (lit.)
沸点: 185 °C · 185 °C (lit.)
比重(密度): 1.22 · 1.22
闪点: 155 °F · 155 °F
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: 80 g/リットル · 80g/リットル
外見: 結晶性固体
酸解離定数(Pka): 9.89 · 9.89(at 25℃)
色: イエローベージュからピンク
PH: 5.4 · 5.4 (H2O, 20℃)(saturated aqueous solution)
水溶解度: 50 g/L · 50g/L
BRN: 1362752 · 1362752
Henry's Law Constant: 1.4 · 1.4×101 mol/(m3Pa) at 25℃, Abraham et al. (1994)
安定性: 安定。可燃性。強力な酸化剤とは相容れない。
InChI: 1S/C6H5FO/c7-5-1-3-6(8)4-2-5/h1-4,8H
InChIKey: RHMPLDJJXGPMEX-UHFFFAOYSA-N
SMILES: Oc1ccc(F)cc1
CAS データベース: 371 · 371-41-5(CAS DataBase Reference)
NISTの化学物質情報: 4 · Phenol, 4-fluoro-(371-41-5)
EPAの化学物質情報: 4 · Phenol, 4-fluoro- (371-41-5)

化学的性質

化学的特性white to light yellow crystal powder

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (98.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 112 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Chemical: Phenol, 4-fluoro-

Status: Active Update: 23-09-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/12102

4-Fluorophenol: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryIntraperitoneal LD50 (mouse) = 312 mg/kg; [RTECS] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; Harmful by ingestion and skin absorption; [Alfa Aesar MSDS] See Phenol. See p-Iodoophenol.

Hazard Classes and CategoriesAcute Tox. 4 (98.2%)

毒性情報

Adverse EffectsDermatotoxin - Skin burns.

安全データ

F: 10-23
wgk: 1
tsca: TSCA listed
rtecs: SL4550000
ridadr: UN 2928 6.1/PG 2
hs_code: 29081000
risk_code: 20/21/22-36/37/38-52/53
化審法: (3)-4229
消防法: 危-4-3-III
hazard_code: Xn,C,T,F+
hazard_note: Corrosive/Harmful
safety_code: 26-37/39-61-36
hazard_class: 6.1
packing_group: III
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralAquatic Chronic 3Eye Irrit. 2Skin Irrit. 2
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

Metabolism/Metabolites4-Fluorophenol has known human metabolites that include (2S,3S,4S,5R)-6-(4-fluorophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

用途と製造

General Manufacturing InformationPhenol, 4-fluoro-: ACTIVE

応用分野 · 1 件

使用4-Fluorophenol is a fluorinated phenolic compound with various applications as a starting reagent for synthesizing pharmaceuticals. It is a widely used intermediate in the industrial production of several drugs, including cisapride and Sabeluzole by Janssen, Sorbinil by Pfizer, and Progabide by Synthelabo.

調製方法

製造方法Acetyl hypofluorite also will fluoro-demetallate benzene derivatives, for example mercury derivatives of phenol gave 4-fluorophenol.

上流・下流製品情報

上流原料

4-クロロニトロベンゼン水素 2,5-Cyclohexadien-1-one, 4,4-difluoro-1-fluoro-4-(prop-2-en-1-yloxy)benzene 2-(4-フルオロフェニル)-5,5-ジメチル-1,3,2-ジオキサボリナン 5-フルオロ-2-メトキシ安息香酸, JRD 4-tert-ブチルフェノールフェノール 4-フルオロフェニルボロン酸 4-フルオロスチレン 4-フルオロアニソール 1-フルオロ-4-ヨードベンゼン

下流製品

フルオキセチン 3-(p-フルオロフェノキシ)プロピオン酸フルミクロラックペンチル標準品 (4-フルオロフェノキシ)アセチルクロリド 4-(4,4,5,5-テトラメチル-1,3,2-ジオキサボロラン-2-イル)フェノール 2-クロロ-4-フルオロフェノール

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補足説明 · 1 件

定義ChEBI: 4-fluorophenol is a fluorophenol that is phenol in which the hydrogen para- to the hydroxy group has been replaced by a fluorine. It is a fluorophenol and a member of monofluorobenzenes. It is used as an intermediate in the production of liquid crystals.

4-フルオロフェノール

基本情報

概要