5-Formylsalicylic acid (HCID 69226)

名称と識別子

優先名称: 5-Formylsalicylic acid
IUPAC: 5-formyl-2-hydroxybenzoic acid
現地名: 5-ホルミルサリチル酸
英語名: 5-Formylsalicylic acid
分子式: C8H6O4
分子量: 166.13

名称と別名

5-Formylsalicylic acid616-76-223V3W745T8CHEBI:137371NSC-15046NSC-16527DTXSID60210608RefChem:102688DTXCID50133099210-492-05-Formyl-2-hydroxybenzoic acid2-Hydroxy-5-formylbenzoic acid

名称をさらに表示

5-ホルミルサリチル酸2-ヒドロキシ-5-ホルミル安息香酸5-ホルミル-2-ヒドロキシ安息香酸5‐ホルミルサリチル酸5-FormylsalicylicAcid>5-FORMYLSALICYLIC ACID 97%5-formyl-2-hydroxybenzoate5-Formylsalicylic acid,97%5-Formylsalicylic acid ,98%6-Hydroxyisophthalaldehydic acid

Benzoic acid, 5-formyl-2-hydroxy-MFCD000069455-formyl-2-hydroxy-benzoic acidEINECS 210-492-0CHEMBL2292403-carboxy-4-hydroxybenzaldehydeUNII-23V3W745T85-Formyl-2-hydroxybenzoic acid #

データベース識別子

CAS: 616-76-2
PubChem CID: 69226
DTXSID: DTXSID60210608
ChEMBL: CHEMBL229240
ChEBI: CHEBI:137371
UNII: 23V3W745T8
EC Number: 210-492-0
Nikkaji: J62.828J

物性

構造計算による物性

XLogP: 2
極性表面積: 74.6 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 189

物理化学的性質

融点: 250 °C · 250 °C (dec.) (lit.)
沸点: 214.32 °C · 214.32°C (rough estimate)
比重(密度): 1.2208 · 1.2208 (rough estimate)
屈折率: 1.4611 · 1.4611 (estimate)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
溶解性: DMSO (Slightly), Methanol (Slightly)
外見: 粉
酸解離定数(Pka): 2.67 · 2.67±0.10(Predicted)
色: 茶色がかった黄色
BRN: 2640881 · 2640881
安定性: Hygroscopic
InChI: InChI=1S/C8H6O4/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-4,10H,(H,11,12)
InChIKey: UTCFOFWMEPQCSR-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(C=O)=CC=C1O
CAS データベース: 616 · 616-76-2(CAS DataBase Reference)

化学的性質

化学的特性light beige fine crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (20%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (60%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 5 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 (20%)；Skin Irrit. 2 (100%)；Skin Sens. 1 (20%)；Eye Irrit. 2 (100%)；STOT SE 3 (60%)

安全データ

wgk: 3
hs_code: 29189900
risk_code: 36/37/38
化審法: (3)-1669
safety_code: 22-24/25
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

UsesSynthetic Polymer MALDI Matrix Compounds

応用分野

用途有機合成原料。

使用5-Formylsalicylic Acid is used as a selective phase for the extraction of iron(III) in silica gel. It is also used in preparation of styrylquinolines as potent HIV-1 integrase inhibitors that block HIV-1 replication in CEM cells.