2,4-ジクロロ-5-フルオロ-3-ニトロ安息香酸

2,4-Dichloro-5-fluoro-3-nitrobenzoic acid

HCID 2734259

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部分構造検索類似構造を探す

基本情報

CAS: 106809-14-7
標準SMILES: O=C(O)c1cc(F)c(Cl)c([N+](=O)[O-])c1Cl
InChIKey: PCSAPCNEJUEIGU-UHFFFAOYSA-N
分子式: C7H2Cl2FNO4
平均分子量: 254 g/mol
単同位体質量: 252.93449112

名称と識別子

優先名称: 2,4-Dichloro-5-fluoro-3-nitrobenzoic acid
IUPAC: 2,4-dichloro-5-fluoro-3-nitrobenzoic acid
現地名: 2,4-ジクロロ-5-フルオロ-3-ニトロ安息香酸
英語名: 2,4-Dichloro-5-fluoro-3-nitrobenzoic acid
分子式: C7H2Cl2FNO4
分子量: 254

名称と別名

2,4-Dichloro-5-fluoro-3-nitrobenzoic acid106809-14-7DTXSID10370180RefChem:246232DTXCID90321216630-229-72,4-dichloro-5-fluoro-3-nitro-benzoic AcidC7H2Cl2FNO4MFCD034271372,4-dichloro-3-nitro-5-fluoro benzoic acidBenzoic acid, 2,4-dichloro-5-fluoro-3-nitro-2,4-Dichloro-5-fluoro-3-nitrobenzoicAcid

名称をさらに表示

2,4-ジクロロ-5-フルオロ-3-ニトロ安息香酸2,4-ジクロロ-5-フルオロ-3-ニトロ安息香酸, 97%CAS:106809-14-7TIMTEC-BB SBB0031302,4-Dichloro-3-nitro-5-fluorob2,4-Dichloro-3-hitro-5-fluorobenzoicacid2,4-Dichloro-5-Flouro-3-Nitrobenzoic Acid2,4-dichloro-5-fluoro-3-cyanobenzoic acid5-Fluoro-2,4-dichloro-3-nitrobenzoic acid2,4-difluoro-5-fluoro-3-nitro benzoic acid

SCHEMBL1416240SBB003130AKOS009096477AC-3947CS-W016760FD67947DS-12043SY017928

データベース識別子

CAS: 106809-14-7
PubChem CID: 2734259
DTXSID: DTXSID10370180
EC Number: 630-229-7
Nikkaji: J2.543.877I

物性

構造計算による物性

XLogP: 2.6
極性表面積: 83.1 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 1
重原子数: 15
形式電荷: 0
複雑度: 285

物理化学的性質

融点: 193 · 193-197 °C (lit.)
沸点: 390.4 · 390.4±42.0 °C(Predicted)
比重(密度): 1.7139 · 1.7139 (estimate)
貯蔵温度: 2 · 2-8°C
外見: solid
酸解離定数(Pka): 1.51 · 1.51±0.24(Predicted)
色: White to off-white
InChI: 1S/C7H2Cl2FNO4/c8-4-2(7(12)13)1-3(10)5(9)6(4)11(14)15/h1H,(H,12,13)
InChIKey: PCSAPCNEJUEIGU-UHFFFAOYSA-N
SMILES: OC(=O)c1cc(F)c(Cl)c(c1Cl)[N+]([O-])=O
CAS データベース: 106809 · 106809-14-7(CAS DataBase Reference)

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

Warning

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (25%)

安全データ

wgk: 3
hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26
hazard_class: IRRITANT
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

使用2,4-Dichloro-5-fluoro-3-nitrobenzoic acid may be used to synthesize:ethyl 3-(N,N-dimethylamino)-2-(2,4-dichloro-5-fluoro-3-nitrobenzoyl)acrylate7-chloro-1-cyclopropyl-6-fluoro-8-nitro-4-oxo-1,4-dihydroquinoline-3-carboxylic acidethyl-3-(N,N-dimethylamino)-2-(2,4-dichloro-5-fluoro-3-nitrobenzoyl) acrylatesubstituted 4(1H)-oxoquinoline-3-carboxylic acid

一般的な説明2,4-Dichloro-5-fluoro-3-nitrobenzoic acid can be prepared from 2,4-dichloro-5-fluorobenzoic acid.