5-Bromosalicylic acid (HCID 6972)

名称と識別子

優先名称: 5-Bromosalicylic acid
IUPAC: 5-bromo-2-hydroxybenzoic acid
現地名: 5-ブロモサリチル酸
英語名: 5-Bromosalicylic acid
分子式: C7H5BrO3
分子量: 217.02

名称と別名

5-Bromosalicylic acid5-Bromo-2-hydroxybenzoic acid89-55-4Benzoic acid, 5-bromo-2-hydroxy-5-bromo-2-hydroxy-benzoic acidSALICYLIC ACID, 5-BROMO-2-Hydroxy-5-bromobenzoic acidBenzoic acid, 3-bromo-6-hydroxy-EINECS 201-917-0AI3-22146NSC 3981BRN 2209121

名称をさらに表示

5-ブロモサリチル酸2-ヒドロキシ-5-ブロモ安息香酸5-ブロモ-2-ヒドロキシ安息香酸5ブロモサリチル酸5‐ブロモサリチル酸5-BromosaL5-Bromosalicyclic acid5-broMo-acidAURORA KA-2535RARECHEM AL BO 07585-bromo-salicylicaciLABOTEST-BB LT000531455-BROMOSALICCYLIC ACID

NSC-39816907950MYK4-10-00-00217 (Beilstein Handbook Reference)DTXSID90589935-BROMOSALICYLIC ACID [WHO-DD]RefChem:534124DTXCID7048661201-917-0

データベース識別子

CAS: 89-55-4
PubChem CID: 6972
DTXSID: DTXSID9058993
ChEMBL: CHEMBL3278558
UNII: 6907950MYK
EC Number: 201-917-0
Nikkaji: J54.306C

物性

構造計算による物性

XLogP: 3.2
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: 159 · 159-162 °C (lit.)
沸点: 338.1 · 338.1±32.0 °C(Predicted)
比重(密度): 1.7097 · 1.7097 (rough estimate)
屈折率: 1.456 · 1.4560 (estimate)
貯蔵温度: Inert atmosphere,Room Temperature
外見: 粉
酸解離定数(Pka): 1 · pK1:2.61 (25°C)
色: 白～ややベージュ
水溶解度: 溶ける
BRN: 2209121 · 2209121
InChI: InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)
InChIKey: IEJOONSLOGAXNO-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(Br)=CC=C1O
CAS データベース: 89 · 89-55-4(CAS DataBase Reference)
NISTの化学物質情報: 5 · 5-Bromosalicylic acid(89-55-4)
EPAの化学物質情報: 5 · Benzoic acid, 5-bromo-2-hydroxy- (89-55-4)

化学的性質

化学的特性WHITE TO SLIGHTLY BEIGE POWDER

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 43 reports by companies from 3 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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.7%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: VO1850000
hs_code: 29182900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26-36
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-hydroxy-: ACTIVE

応用分野 · 3 件

用途有機合成原料。

使用5-Bromosalicylic acid may be employed as a starting reagent for the synthesis of honokiol, a biphenyl-type neolignan.

一般的な説明5-Bromosalicylic acid is a salicylic acid derivative. Its bonding to viscose fabric can impart antibacterial properties to the fabric. It has been identified as one of the brominated disinfection byproduct (Br-DBP) formed during the chlorination of saline sewage effluents.