4-クロロ-3-ヒドロキシ安息香酸

4-Chloro-3-hydroxybenzoic acid

HCID 141872

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 34113-69-4
標準SMILES: O=C(O)c1ccc(Cl)c(O)c1
InChIKey: SCPUNJAMWFAYED-UHFFFAOYSA-N
分子式: C7H5ClO3
平均分子量: 172.56 g/mol
単同位体質量: 171.9927217

名称と識別子

優先名称: 4-Chloro-3-hydroxybenzoic acid
IUPAC: 4-chloro-3-hydroxybenzoic acid
現地名: 4-クロロ-3-ヒドロキシ安息香酸
英語名: 4-Chloro-3-hydroxybenzoic acid
分子式: C7H5ClO3
分子量: 172.57

名称と別名

4-Chloro-3-hydroxybenzoic acid34113-69-4DTXSID60187705RefChem:521304DTXCID80110196629-995-5Benzoic acid, 4-chloro-3-hydroxy-MFCD001538924-Chloro-3-hydroxy-benzoic acid4-Chloro-3-hydroxybenzoicacidSCHEMBL11215963-hydroxy-4-chloro-benzoic acid

名称をさらに表示

4-クロロ-3-ヒドロキシ安息香酸TIMTEC-BB SBB0085035-Carboxy-2-chlorophenol4-chloro-3-hydroxybenzoicaci4-Chloro-3-hydroxybenzoic Acid, 97+%4-CHLORO-3-HYDROXYBENZOIC ACID ---PURITY 98%---

4-chloro-3-hydroxy benzoic acid4-Chloro-3-hydroxybenzoic acid #CL8114SBB008503AKOS005145985AB04116CS-W005466FC70409

データベース識別子

CAS: 34113-69-4
PubChem CID: 141872
DTXSID: DTXSID60187705
EC Number: 629-995-5
Nikkaji: J3.308.619I

物性

構造計算による物性

XLogP: 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: 219.5 · 219.5-220.5 °C
沸点: 345.4 · 345.4±27.0 °C(Predicted)
比重(密度): 1.536 · 1.536±0.06 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: DMSO、メタノール
外見: 個体
酸解離定数(Pka): 3.85 · 3.85±0.10(Predicted)
色: ライトベージュ
InChI: InChI=1S/C7H5ClO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9H,(H,10,11)
InChIKey: SCPUNJAMWFAYED-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(Cl)C(O)=C1
CAS データベース: 34113 · 34113-69-4(CAS DataBase Reference)
NISTの化学物質情報: 4 · Benzoic acid, 4-chloro-3-hydroxy-(34113-69-4)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H400 (33.3%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 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 CategoriesAcute Tox. 4 (33.3%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)；Aquatic Acute 1 (33.3%)

安全データ

wgk: WGK 3
hs_code: 2918199890
hazard_code: Xi
hazard_note: Irritant
Hazard Classifications: Acute Tox. 4 OralAquatic Acute 1Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用4-Chloro-3-hydroxy-Benzoic Acid acts as a potential inhibitor of influenza endonuclease used in the treatment of influenza. Also used in the synthesis of highly selective Tie-2 kinase inhibitors used in the treatment of tumors.