CAS 2040-90-6 2-Chloro-6-fluorophenol (HCID 2773710)

部分構造検索類似構造を探す

基本情報

CAS: 2040-90-6
標準SMILES: Oc1c(F)cccc1Cl
InChIKey: QIAQIYQASAWZPP-UHFFFAOYSA-N
分子式: C6H4ClFO
平均分子量: 146.54 g/mol
単同位体質量: 145.99347065

概要

an environmental pollutant

名称と識別子

優先名称: 2-Chloro-6-fluorophenol
IUPAC: 2-chloro-6-fluorophenol
現地名: 2-クロロ-6-フルオロフェノール
英語名: 2-Chloro-6-fluorophenol
分子式: C6H4ClFO
分子量: 146.55

名称と別名

2-Chloro-6-fluorophenol2040-90-62-chloro-6-fluoro-phenolDTXSID1047738RefChem:86335DTXCID5027722433-890-8606-545-6Phenol, 2-chloro-6-fluoro-MFCD016315742-chloro-6-fluoro phenol6-chloro-2-fluorophenol

名称をさらに表示

2-クロロ-6-フルオロフェノール2-クロロ-6-フルオロフェノ-ル2-クロロ-6-フルオロフェノール塩化物Chlorofluorophenol32-Chloro-6-fluorophe2-Chloro-6-flurophenol6-CHLORO-2-FLUORO PHENOL2-Chloro-6-fluorophenol >2-Chloro-6-fluorophenol 99+%2-Chloro-6-fluorophenol, 97+%2-Chloro-6-fluorophenol, 98%, 98%

EC 433-890-8SCHEMBL444678SCHEMBL1020947SCHEMBL5375204SCHEMBL22769601SCHEMBL299712232-Chloro-6-fluorophenol, 98%SBB086513

データベース識別子

CAS: 2040-90-6
PubChem CID: 2773710
DTXSID: DTXSID1047738
EC Number: 433-890-8、606-545-6

物性

構造計算による物性

XLogP: 2.2
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: 99.1

物理化学的性質

融点: 62 · 62-65 °C (lit.)
沸点: 160.6 · 160.6±20.0 °C(Predicted)
比重(密度): 1.408 · 1.408±0.06 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 7.23 · 7.23±0.10(Predicted)
色: White to Light yellow
BRN: 1936441 · 1936441
InChI: InChI=1S/C6H4ClFO/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
InChIKey: QIAQIYQASAWZPP-UHFFFAOYSA-N
SMILES: C1(O)=C(F)C=CC=C1Cl
CAS データベース: 2040 · 2040-90-6(CAS DataBase Reference)
EPAの化学物質情報: 2 · Phenol, 2-chloro-6-fluoro- (2040-90-6)

化学的性質

化学的特性Solid

安全と法規制

GHS分類

GHS Classification · 6 件

Danger

H302: Harmful if swallowed [Warning Acute toxicity, oral]

P203, P260, P261, P264, P270, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P318, P321, P330, P333+P317, P362+P364, P363, P391, P405, and P501 (click each P-code to see the statement)

Danger

H302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P363, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

危険有害性情報

Regulatory Information · 2 件

Hazard Traits - Genotoxicity

Status: Active Update: 28-09-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/12902

Hazard Classes and Categories · 4 件

Acute Tox. 4 (100%)

Acute Tox. 4 (11.1%)

Germ cell mutagenicity - category 1B

Muta. 1B

毒性情報

EPA Provisional Peer-Reviewed Toxicity Values · 3 件

2-Chloro-6-fluorophenol

PDF Document

2006

安全データ

wgk: 3
ridadr: 1759
hs_code: 29081990
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant

化学と産業

応用分野 · 1 件

使用2-Chloro-6-fluorophenol serves as a precursor for aryl benzoates via acylation with substituted benzoyl chlorides under basic conditions or in dichloromethane with triethylamine[1]. It reacts with sodium chlorite hydrate in sulfuric acid to prepare quinones[2].