2-ブロモ-3-フルオロ安息香酸臭化物

2-Bromo-3-fluorobenzoic acid

HCID 302622

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 132715-69-6
標準SMILES: O=C(O)c1cccc(F)c1Br
InChIKey: KQRCBMPPEPNNDS-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-3-fluorobenzoic acid
IUPAC: 2-bromo-3-fluorobenzoic acid
現地名: 2-ブロモ-3-フルオロ安息香酸臭化物
英語名: 2-Bromo-3-fluorobenzoic acid
分子式: C7H4BrFO2
分子量: 219.01

名称と別名

2-Bromo-3-fluorobenzoic acid132715-69-6DTXSID50307157RefChem:257061DTXCID80258284630-221-3Benzoic acid, 2-bromo-3-fluoro-MFCD015693982-bromo-3-fluoro-benzoic acid2-Bromo-3-fluorobenzoicacidNSC190303AKOS005063818

名称をさらに表示

2-ブロモ-3-フルオロ安息香酸臭化物2-ブロモ-3-フルオロ安息香酸EOS-61551BUTTPARK 22\01-972-Bromo-3-fluorobenzoic2-Bromo-3-fluorobenzoic acid 98%2-Bromo-3-fluorobenzoic Acid >2-Bromine-3-Fluoride Benzoic Acids3-Fluoro-2-Bromo Benzoic Acid 2-Bromo-3-Fluorobenzoic Acid

NSC-190303AC-1212DS-0455PS-7894B3722EN300-1068253-fluoro-2-bromo benzoic acidSCHEMBL394187

データベース識別子

CAS: 132715-69-6
PubChem CID: 302622
DTXSID: DTXSID50307157
EC Number: 630-221-3
Nikkaji: J2.160.022I

物性

構造計算による物性

XLogP: 2.2
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: 158 · 158-160°C
沸点: 292.7 · 292.7±25.0 °C(Predicted)
比重(密度): 1.789 · 1.789±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 2.51 · 2.51±0.10(Predicted)
色: White to Light yellow to Light orange
InChI: InChI=1S/C7H4BrFO2/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3H,(H,10,11)
InChIKey: KQRCBMPPEPNNDS-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC(F)=C1Br
CAS データベース: 132715 · 132715-69-6(CAS DataBase Reference)

化学的性質

化学的特性Off-white 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 8 reports by companies from 5 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

hs_code: 29163990
risk_code: 36/37/38-36-22
hazard_code: Xi,Xn
safety_code: 26-36/37/39-37
hazard_class: IRRITANT

化学と産業

応用分野 · 1 件

使用2-Bromo-3-fluorobenzoic acid serves as a precursor for synthesizing 2-bromo-3-fluorobenzoic acid methyl ester via treatment with diazomethane, and for preparing 6-iodo-2-bromo-3-fluorobenzoic acid through reaction with iodine, palladium(II) acetate, and diacetoxyiodobenzene.