3-ブロモ-5-ヒドロキシ安息香酸

3-Bromo-5-hydroxybenzoic acid

HCID 15735511

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 140472-69-1
標準SMILES: O=C(O)c1cc(O)cc(Br)c1
InChIKey: WGIBEMRBLBGETQ-UHFFFAOYSA-N
分子式: C7H5BrO3
平均分子量: 217.02 g/mol
単同位体質量: 215.94221

名称と識別子

優先名称: 3-Bromo-5-hydroxybenzoic acid
IUPAC: 3-bromo-5-hydroxybenzoic acid
現地名: 3-ブロモ-5-ヒドロキシ安息香酸
英語名: 3-BROMO-5-HYDROXYBENZOIC ACID
分子式: C7H5BrO3
分子量: 217.02

名称と別名

3-Bromo-5-hydroxybenzoic acid140472-69-1DTXSID10577677RefChem:277584DTXCID70528448628-949-1MFCD06797980Benzoic acid, 3-bromo-5-hydroxy-3-BROMO-5-HYDROXYBENZOICACID3-bromo-5-hydroxy benzoic acid3-bromo-5-hydroxy-benzoic acid5-hydroxy-3-bromo-benzoic acid

名称をさらに表示

3-ブロモ-5-ヒドロキシ安息香酸5-Hydroxy-3-bromobenzoic acid3-BroMo-5-hydroxybenzoic acid 97%

CHEMBL2146909BDBM503918153-Bromo-5-hydroxybenzoic acid, 97%AKOS015834264CS-W014828AB29744AS-19422B4740

データベース識別子

CAS: 140472-69-1
PubChem CID: 15735511
DTXSID: DTXSID10577677
ChEMBL: CHEMBL2146909
EC Number: 628-949-1

物性

構造計算による物性

XLogP: 1.9
極性表面積: 57.5 Å²
水素結合供与体数: 2
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: 160

物理化学的性質

融点: 237 · 237-241 °C
沸点: 388.1 · 388.1±32.0 °C(Predicted)
比重(密度): 1.861 · 1.861±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): 3.69 · 3.69±0.10(Predicted)
色: White to Light yellow to Light orange
InChI: InChI=1S/C7H5BrO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,(H,10,11)
InChIKey: WGIBEMRBLBGETQ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(O)=CC(Br)=C1
CAS データベース: 140472 · 140472-69-1

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H301 (95.3%): Toxic if swallowed [Danger Acute toxicity, oral]；H400 (97.7%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P264, P270, P273, P301+P316, P321, P330, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (95.3%)；Aquatic Acute 1 (97.7%)

安全データ

wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 2918290090
risk_code: 22-50
hazard_code: Xn,N
safety_code: 61
hazard_class: 9
packing_group: III
Hazard Classifications: Acute Tox. 3 OralAquatic Acute 1
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

応用分野 · 2 件

説明3-Bromo-5-hydroxybenzoic acid is a polyfunctional benzoic acid compound. Its molecular structure contains a hydroxyl group, a carboxyl group and a bromine atom, which are key to the substance’s high chemical reactivity; it can be used in various chemical reaction systems, including substitution, transposition and esterification. Furthermore, it can serve as a pharmaceutical intermediate in the preparation of active substances such as Cbl-b inhibitors.

使用3-Bromo-5-hydroxybenzoic acid is a carboxylic acid derivative and is used in organic synthesis.

調製方法

純化方法The acid crystallises from H2O (m 238-239o), and with Me2SO4 it yields the 3-methoxy derivative with m 190-191o (from EtOH). [Baddar et al. J Chem Soc 469 1955, Beilstein 10 IV 333.]