3-クロロ-5-フルオロフェノール

3-Chloro-5-fluorophenol

HCID 2773713

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 202982-70-5
標準SMILES: Oc1cc(F)cc(Cl)c1
InChIKey: ZMFBYTAAMHWQHD-UHFFFAOYSA-N
分子式: C6H4ClFO
平均分子量: 146.54 g/mol
単同位体質量: 145.9934706

名称と識別子

優先名称: 3-Chloro-5-fluorophenol
IUPAC: 3-chloro-5-fluorophenol
現地名: 3-クロロ-5-フルオロフェノール
英語名: 3-Chloro-5-fluorophenol
分子式: C6H4ClFO
分子量: 146.55

名称と別名

3-Chloro-5-fluorophenol202982-70-5DTXSID10378661RefChem:93462DTXCID60329688606-511-0Phenol, 3-chloro-5-fluoro-3-chloro-5-fluoro-phenolMFCD00042212SCHEMBL2218393-Chloro-5-fluorophenol, AldrichCPRAKOS006230029

名称をさらに表示

3-クロロ-5-フルオロフェノール3-Chloro-5-fluorophenol98%3-Chloro-5-fluorophenol 98%Phenol, 3-chloro-5-fluoro- (9CI)3-Chloro-4-fluoro-α,α,α-trifluorotoluene3-CHLORO-5-FLUOROPHENOL ISO 9001：2015 REACH

CS-W005519PS-8946AC-28533EN300-2483383-chloranyl-5-fluoranyl-phenolAM82862FT-0657199SCHEMBL9645386

データベース識別子

CAS: 202982-70-5
PubChem CID: 2773713
DTXSID: DTXSID10378661
EC Number: 606-511-0

物性

構造計算による物性

XLogP: 3.1
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: 9
形式電荷: 0
複雑度: 99

物理化学的性質

沸点: 206 · 206.0±20.0 °C(Predicted)
比重(密度): 1.408 · 1.408±0.06 g/cm3(Predicted)
屈折率: 1.537 · 1.537
貯蔵温度: Inert atmosphere,Room Temperature
酸解離定数(Pka): 8.01 · 8.01±0.10(Predicted)
外見: liquid
色: Clear
水溶解度: 水と混和しない。
CAS データベース: 202982 · 202982-70-5(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302+H312 (11.1%): Harmful if swallowed or in contact with skin [Warning Acute toxicity, oral; acute toxicity, dermal]；H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (66.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (77.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (22.2%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (22.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (22.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H411 (77.8%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

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, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 4 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 CategoriesAcute Tox. 4 (66.7%)；Acute Tox. 4 (66.7%)；Skin Corr. 1B (77.8%)；Skin Irrit. 2 (22.2%)；Eye Irrit. 2 (22.2%)；STOT SE 3 (22.2%)；Aquatic Chronic 2 (77.8%)

安全データ

ridadr: UN3265
hs_code: 2908190090
risk_code: 20/21/22-36/37/38-22
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-36/37/39
hazard_class: 8

化学と産業

応用分野 · 1 件

使用3-Chloro-5-fluorophenol is used as an intermediate in organic synthesis. It plays an important role in the preparation of substituted amides as antagonists and/or inverse agonists of cannabinoid-1 receptor, substituted N-(arylmethyl)aryloxy arylcarboxamide and heteroarylcarboxamide antagonists for the PGE2 receptor EP4 for the treatment of pain, inflammation, osteoarthritis, and rheumatoid arthritis.