4-フルオロフェノール
4-Fluorophenol
基本情報
- CAS
371-41-5- 標準SMILES
Oc1ccc(F)cc1- InChIKey
RHMPLDJJXGPMEX-UHFFFAOYSA-N- 分子式
- C6H5FO
- 平均分子量
- 112.1 g/mol
- 単同位体質量
- 112.03244294
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4-fluorophenol is a fluorophenol that is phenol in which the hydrogen para- to the hydroxy group has been replaced by a fluorine.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
PARA-FLUOROPHENOLMFCD000023164-flourophenol4-flurophenol4-Fluoro-phenolNebivolol Impurity 39FLUOROPHENOL, 4-4-HYDROXYPHENYL FLUORIDE
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 Ų
- 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
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
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
Chemical: Phenol, 4-fluoro-
REACH registered substance: 4-fluorophenol (EC: 206-736-0)
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
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
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
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