5-Bromo-2-chlorobenzoic acid (HCID 33127)

名称と識別子

優先名称: 5-Bromo-2-chlorobenzoic acid
IUPAC: 5-bromo-2-chlorobenzoic acid
現地名: 5-ブロモ-2-クロロ安息香酸
英語名: 5-Bromo-2-chlorobenzoic acid
分子式: C7H4BrClO2
分子量: 235.46

名称と別名

5-Bromo-2-chlorobenzoic acid21739-92-4Benzoic acid, 5-bromo-2-chloro-DTXSID40176132EINECS 244-558-5RefChem:533141DTXCID6098623244-558-52-Chloro-5-bromobenzoic acidMFCD000024155-Bromo-2-Chloro benzoic acidDapagliflozin Impurity 33

名称をさらに表示

5-ブロモ-2-クロロ安息香酸2-クロロ-5-ブロモ安息香酸5‐ブロモ‐2‐クロロ安息香酸BCBA5-Br-2-CI Benzoic acid5-bromo-2-chlorobenzoate5-Bromo-2-chlorobenzoicaciEmpagliflozin Impurity 1822-chloro 5-bromo bezoic acid5-Bromo-2-Chlorobenzoci Acid5-Bromo-2-chlorobenzoic(BCBA)

5-bromo-2-chloro-benzoic acid5-bromo-2-chorobenzoic acid5-Bromo-2-chlorobenzoic acid, 98%AKOS000119557EN300-20497AB01331421-02BCP07097MFK3MYA2FZ

データベース識別子

CAS: 21739-92-4
PubChem CID: 33127
DTXSID: DTXSID40176132
UNII: MFK3MYA2FZ
EC Number: 244-558-5
Nikkaji: J295J

物性

構造計算による物性

XLogP: 2.9
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: 2
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: 154 · 154-156 °C (lit.)
沸点: 324.5 · 324.5±27.0 °C(Predicted)
比重(密度): 1.7312 · 1.7312 (rough estimate)
屈折率: 1.559 · 1.5590 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: 2.63 g/リットル · 2.63g/リットル
酸解離定数(Pka): 2.49 · 2.49±0.25(Predicted)
外見: 個体
色: オフホワイト色の粉末
水溶解度: 2.63 g/L · 水に可溶 2.63 g/L @20°C。
BRN: 2691432 · 2691432
InChI: InChI=1S/C7H4BrClO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)
InChIKey: FGERXQWKKIVFQG-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(Br)=CC=C1Cl
CAS データベース: 21739 · 21739-92-4(CAS DataBase Reference)
NISTの化学物質情報: 5 · 5-Bromo-2-chlorobenzoic acid(21739-92-4)
EPAの化学物質情報: 5 · Benzoic acid, 5-bromo-2-chloro- (21739-92-4)

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

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 53 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

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

Status: Active Update: 19-07-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/20063

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29163900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
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

用途と製造

General Manufacturing InformationBenzoic acid, 5-bromo-2-chloro-: ACTIVE

応用分野 · 2 件

説明5-Bromo-2-chlorobenzoic acid (BCBA) is an organic reagent that can be used in electroinduced dehalogenation reactions. Ag/Cu electrodes exhibit high electrocatalytic activity in the dehalogenation reaction of BCBA. The process is characterised by a sequence of halide excretion and hydrogen addition. Since the bond dissociation energy value of C-Br bond is smaller than that of C-Cl bond, Br-w is more easily released from the benzene ring. As C-Br breaks, BCBA gains electrons and hydrogen to form the intermediate 2-chlorobenzoate. C-Cl then breaks in the same way to give the final product benzoate.

使用5-Bromo-2-chlorobenzoic acid was used to evaluate the homogeneity of organic powder. It can be used to produce 2-chloro-5-deuteriobenzoic acid.

上流・下流製品情報

上流原料

下流製品

5'-BROMO-2'-CHLOROACETOPHENONE 5-ブロモ-2-クロロベンゾイルクロリドベキサグリフロジン 5-ブロモ-2-クロロ安息香酸エチル 4-(5-ブロモ-2-クロロベンジル)フェノール 2-(5-Bromo-2-chloro-phenyl)-1H-benzoimidazole (5-bromo-2-chlorophenyl)(4-fluorophenyl)methanone 5-ブロモ-2-クロロ-N-シクロプロピルベンズアミド [1,1'-Biphenyl]-3-carboxylic acid, 4-chloro-3'-fluoro-2,5-ビス(2,2,2-トリフルオロエトキシ)安息香酸 (2S,3R,4R,5S,6R)-2-(4-chloro-3-((4-ethoxyphenyl)(methoxy) methyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol (5-ブロモ-2-クロロフェニル)(4-エトキシフェニル)メタノン

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

济南诚汇双达生物有限公司053158897070 15550412551

INTATRADE GmbH+49 3493/605464 · [email protected]

5-ブロモ-2-クロロ安息香酸

基本情報