CAS 1006-41-3 2-Bromo-4-fluorobenzoic acid (HCID 1268169)

基本情報

CAS: 1006-41-3
標準SMILES: O=C(O)c1ccc(F)cc1Br
InChIKey: RRKPMLZRLKTDQV-UHFFFAOYSA-N
分子式: C7H4BrFO2
平均分子量: 219.01 g/mol
単同位体質量: 217.93786969

名称と識別子

優先名称: 2-Bromo-4-fluorobenzoic acid
IUPAC: 2-bromo-4-fluorobenzoic acid
現地名: 2-ブロモ-4-フルオロ安息香酸
英語名: 2-Bromo-4-fluorobenzoic acid
分子式: C7H4BrFO2
分子量: 219.01

名称と別名

2-Bromo-4-fluorobenzoic acid1006-41-3RRKPMLZRLKTDQV-UHFFFAOYSA-RefChem:85726600-118-8InChI=1/C7H4BrFO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,(H,10,11)BENZOIC ACID, 2-BROMO-4-FLUORO-MFCD000553702-Bromo-4-fluorobenzoicacid14632-85-02-bromo-4-fluoro-benzoic Acid4-FLUORO-2-BROMOBENZOIC ACID

名称をさらに表示

2-ブロモ-4-フルオロ安息香酸2-ブロモ-4-フルオロ安息香酸臭化物2‐ブロモ‐4‐フルオロ安息香酸BUTTPARK 18\02-85RARECHEM AL BO 19962-Bromo-4-Fluorobenzoic2-bromo-4-fluorobenzioc acid2-Bromo-4-fluorobenzoicAcid>2-Bromo-4-fluorobenzoicacid98%Benzoicacid, 2-bromo-4-fluoro-2-BroMo-4-fluorobenzoic Acid, 97+%

SCHEMBL1116374-fluoro-2-bromo benzoic acid4-fluoro-2-bromo-benzoic acidDTXSID009056222-Bromo-4-fluorobenzoic acid, 97%TD10322-bromofluorobenzoic acid2-bromo-4-fluorobenzoate

データベース識別子

CAS: 1006-41-3
PubChem CID: 1268169
DTXSID: DTXSID00905622
EC Number: 600-118-8
Nikkaji: J2.458.536K

物性

構造計算による物性

XLogP: 2.6
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 163

物理化学的性質

融点: 172 · 172-176 °C (lit.)
沸点: 294.3 · 294.3±25.0 °C(Predicted)
比重(密度): 1.7218 · 1.7218 (rough estimate)
屈折率: 1.424 · 1.4240 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 2.79 · 2.79±0.10(Predicted)
色: White to Almost white
水溶解度: 水およびメタノールに可溶。
BRN: 2614292 · 2614292
InChI: InChI=1S/C7H4BrFO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,(H,10,11)
InChIKey: RRKPMLZRLKTDQV-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(F)C=C1Br
CAS データベース: 1006 · 1006-41-3(CAS DataBase Reference)

化学的性質

化学的特性white fine powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 7 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 CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
hazard_class: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用2-Bromo-4-fluorobenzoic acid is used in the synthesis of 3-fluoro-8-(methylthio)dibenzo[b,f]thiepin-10(11H)-one, 2-fluoro-8-(methylthio)dibenzo[b,f]thiepin-10(11H)-one, 2-((2-carboxy-5-fluorophenyl)amino)-3-methoxybenzoic acid and 2-bromo-4-fluorobenzamide. It is also used in the preparation of boron-containing anti-fungal agents, in the treatment of onychomycosis.

一般的な説明Amination of 2-bromo-4-fluorobenzoic acid with aniline is reported to yield N-phenyl-4-fluoro-anthranilic acid.