4-ブロモ-3-フルオロ安息香酸臭化物

4-Bromo-3-fluorobenzoic acid

HCID 2773341CAS 153556-42-4

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)c1ccc(Br)c(F)c1
InChIKey: RMYOGXPGIDWJLU-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: 4-Bromo-3-fluorobenzoic acid
IUPAC: 4-bromo-3-fluorobenzoic acid
現地名: 4-ブロモ-3-フルオロ安息香酸臭化物
英語名: 4-Bromo-3-fluorobenzoic acid
分子式: C7H4BrFO2
分子量: 219.01

名称と別名

4-BROMO-3-FLUOROBENZOIC ACID153556-42-4Benzoic acid, 4-bromo-3-fluoro-DTXSID70378389RefChem:519951DTXCID10329416630-193-2MFCD006729324-bromo-3-fluoro-benzoic Acid4-Bromo-3-fluorobenzoicacid3-fluoro-4-bromobenzoic acid4-bromo-3-fluoro benzoic acid

名称をさらに表示

4-ブロモ-3-フルオロ安息香酸臭化物4-ブロモ-3-フルオロ安息香酸4-ブロモ-3-フルオロ安息香酸, 98+%BUTTPARK 20\01-57Fluzoparib Impurity 184-Bromo-3-fluorobenzoic4-bromo-3-fluro benzoic acid3-Fluoro-4-Bromo Benzoic Acid4-Bromo-3-fluorobenzoic acid 98%4-Bromo-3-fluorobenzoic acid, 98+%3-Fluoride-4-Bromine Benzoic Acids

CS-W002663AB06858EN300-52692AM20060107FT-0601251SCHEMBL286942SCHEMBL30523532SBB063378

データベース識別子

CAS: 153556-42-4
PubChem CID: 2773341
DTXSID: DTXSID70378389
EC Number: 630-193-2
Nikkaji: J3.782.351A

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: 207 °C · 207 °C
沸点: 296.1 · 296.1±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
外見: powder
酸解離定数(Pka): 3.63 · 3.63±0.10(Predicted)
色: Off white to cream
InChI: InChI=1S/C7H4BrFO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)
InChIKey: RMYOGXPGIDWJLU-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(Br)C(F)=C1
CAS データベース: 153556 · 153556-42-4(CAS DataBase Reference)
EPAの化学物質情報: 4 · Benzoic acid, 4-bromo-3-fluoro- (153556-42-4)

化学的性質

化学的特性White solid powder

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (81.2%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 48 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

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and CategoriesAcute Tox. 3 (81.2%)

安全データ

tsca: TSCA listed
hs_code: 2916399090
risk_code: 36/37/38-36-22
hazard_code: Xi,Xn
safety_code: 26-36/37/39
hazard_class: IRRITANT

化学と産業

用途と製造

General Manufacturing InformationBenzoic acid, 4-bromo-3-fluoro-: ACTIVE

応用分野

使用4-Bromo-3-fluorobenzoic acid is an important chemical raw material and can be used to prepare a variety of drugs (such as the anticancer drug benzamide).