4-ホルミル-3-ヒドロキシ安息香酸

4-Formyl-3-hydroxybenzoic acid

HCID 317508

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 619-12-5
標準SMILES: O=Cc1ccc(C(=O)O)cc1O
InChIKey: FDDHFCWYCKQKGY-UHFFFAOYSA-N
分子式: C8H6O4
平均分子量: 166.13 g/mol
単同位体質量: 166.02660867

名称と識別子

優先名称: 4-Formyl-3-hydroxybenzoic acid
IUPAC: 4-formyl-3-hydroxybenzoic acid
現地名: 4-ホルミル-3-ヒドロキシ安息香酸
英語名: 4-FORMYL-3-HYDROXYBENZOIC ACID
分子式: C8H6O4
分子量: 166.13

名称と別名

4-Formyl-3-hydroxybenzoic acid619-12-5DTXSID90312083RefChem:99056DTXCID30263207627-346-0MFCD05865188Benzoic acid, 4-formyl-3-hydroxy-4-Formyl-3-hydroxybenzoicacidSCHEMBL850871B2G99FL7M44-Formyl 3-hydroxybenzoic acid

名称をさらに表示

3-ヒドロキシ-4-ホルミル安息香酸4-ホルミル-3-ヒドロキシ安息香酸4-CARBOXYSALICYALDEHYDE3-Hydroxy-4-formylbenzoic acid4-Formyl-3-hydroxybenzoic acid 97%3-hydroxy-4-methanoyl-benzoic acid

GEO-01436NSC-249767TS-7250SY010280TEREPHTHALALDEHYDIC ACID, 3-HYDROXY-Z12553654294-methanoyl-3-oxidanyl-benzoic acidNSC249767

データベース識別子

CAS: 619-12-5
PubChem CID: 317508
DTXSID: DTXSID90312083
UNII: B2G99FL7M4
EC Number: 627-346-0
Nikkaji: J95.031I

物性

構造計算による物性

XLogP: 1.5
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: 235 · 235-240 °C (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: Keep in dark place,Sealed in dry,Room Temperature
外見: solid
酸解離定数(Pka): 3.66 · 3.66±0.10(Predicted)
InChI: InChI=1S/C8H6O4/c9-4-6-2-1-5(8(11)12)3-7(6)10/h1-4,10H,(H,11,12)
InChIKey: FDDHFCWYCKQKGY-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(C=O)C(O)=C1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 2
hs_code: 2918999090
risk_code: 22-36/38-43
hazard_code: Xn
safety_code: 26-36
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

応用分野 · 1 件

使用4-Formyl-3-hydroxybenzoic acid can be used as a reactant to prepare: A pH-sensitive fluorescent probe 4,4′-(hydrazine-1,2-diylidene bis(methanylylidene)) bis(3-hydroxybenzoic acid (HDBB) by one-step condensation reaction with hydrazine.2-Oxo-2H-1-benzopyran-3,7-dicarboxylic acid by condensation reaction with diethyl malonate. Schiff base ligands for the preparation of stable and functional Schiff base metal complexes.