CAS 84478-75-1 Phenol, 2-chloro-4-fluoro-5-nitro- (HCID 158655)

基本情報

CAS: 84478-75-1
標準SMILES: O=[N+]([O-])c1cc(O)c(Cl)cc1F
InChIKey: NAWVMCKMQMJQMF-UHFFFAOYSA-N
分子式: C6H3ClFNO3
平均分子量: 191.54 g/mol
単同位体質量: 190.97854886

名称と識別子

優先名称: Phenol, 2-chloro-4-fluoro-5-nitro-
IUPAC: 2-chloro-4-fluoro-5-nitrophenol
現地名: 2-クロロ-4-フルオロ-5-ニトロフェノール
英語名: 2-Chloro-4-fluoro-5-nitrophenol
分子式: C6H3ClFNO3
分子量: 191.54

名称と別名

2-Chloro-4-fluoro-5-nitrophenol84478-75-1Phenol, 2-chloro-4-fluoro-5-nitro-DTXSID50233462RefChem:860839DTXCID50155953671-719-02-chloro-4-fluoro-5-nitro-phenol2-Chloro-4-fluoro-5-nitrobenzenolMFCD02670258SCHEMBL811001AC-239

名称をさらに表示

2-クロロ-4-フルオロ-5-ニトロフェノール2-Chloro-4-fluoro-5-nitropheno2-Chloro-4-fluoro-5-nitrophenol >4-Chloro-2-fluoro-5-hydroxynitrobenzene2-Chloro-4-fluoro-5-nitrophenol ISO 9001：2015 REACH

CL4108AKOS005069486CS-W015839SY0062834-chloro-2-fluoro-5-hydroxy-1-nitrobenzeneC2616EN300-371955AM20060982

データベース識別子

CAS: 84478-75-1
PubChem CID: 158655
DTXSID: DTXSID50233462
EC Number: 671-719-0

物性

構造計算による物性

XLogP: 2.1
極性表面積: 66.1 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 0
重原子数: 12
形式電荷: 0
複雑度: 186

物理化学的性質

融点: 105 · 105-108°C
沸点: 298.7 · 298.7±40.0 °C(Predicted)
比重(密度): 1.653 · 1.653±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): 6.58 · 6.58±0.24(Predicted)
色: Light orange to Yellow to Green
InChI: InChI=1S/C6H3ClFNO3/c7-3-1-4(8)5(9(11)12)2-6(3)10/h1-2,10H
InChIKey: NAWVMCKMQMJQMF-UHFFFAOYSA-N
SMILES: C1(O)=CC([N+]([O-])=O)=C(F)C=C1Cl
CAS データベース: 84478 · 84478-75-1(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302+H312+H332 (90.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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 31 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.