3-FORMYL-4-HYDROXYBENZOESÄURE-METHYLESTER

Benzoic acid, 3-formyl-4-hydroxy-, methyl ester

HCID 212595

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 24589-99-9
標準SMILES: COC(=O)c1ccc(O)c(C=O)c1
InChIKey: ADSJCWKOKYOJSZ-UHFFFAOYSA-N
分子式: C9H8O4
平均分子量: 180.16 g/mol
単同位体質量: 180.04225874

名称と識別子

優先名称: Benzoic acid, 3-formyl-4-hydroxy-, methyl ester
IUPAC: methyl 3-formyl-4-hydroxybenzoate
現地名: 3-FORMYL-4-HYDROXYBENZOESÄURE-METHYLESTER
英語名: Methyl 3-formyl-4-hydroxybenzoate
分子式: C9H8O4
分子量: 180.16

名称と別名

24589-99-9Benzoic acid, 3-formyl-4-hydroxy-, methyl ester5-CarbomethoxysalicylaldehydeMethyl 4-hydroxyisophthalaldehydateBRN 14262124-Hydroxyisophthalaldehyde acid methyl ester4-10-00-03622 (Beilstein Handbook Reference)DTXSID90179335RefChem:118405DTXCID20101826Isophthalaldehydic acid, 4-hydroxy-, methyl ester (6CI,8CI)Methyl 3-formyl-4-hydroxybenzoate

名称をさらに表示

3-FORMYL-4-HYDROXYBENZOESÄURE-METHYLESTERMethyl 3-forMyl-4-hydroxybenzoate 97%3-Formyl-4-hydroxybenzoesure-methylester3-formyl-4-hydroxy-benzoicacimethylester4-hydroxyisophthalaldehydeacidmethylester4-hydroxy-isophthalaldehydicacimethylester3-formyl-4-hydroxy-Benzoic acid methyl ester (9CI ACI)

3-Formyl-4-hydroxy-benzoic acid methyl esterMFCD01661473CL8555STL185214PS-5864SY0648935-(METHOXYCARBONYL)SALICYLALDEHYDEA877866

データベース識別子

CAS: 24589-99-9
PubChem CID: 212595
DTXSID: DTXSID90179335
EC Number: 625-799-9
Nikkaji: J414.072I

物性

構造計算による物性

XLogP: 1.4
極性表面積: 63.6 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 13
形式電荷: 0
複雑度: 202

物理化学的性質

融点: 80 · 80-84 °C
沸点: 299.3 · 299.3±25.0 °C(Predicted)
比重(密度): 1.31 · 1.310±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: solid
酸解離定数(Pka): 6.56 · 6.56±0.18(Predicted)
色: Pale yellow
InChI: InChI=1S/C9H8O4/c1-13-9(12)6-2-3-8(11)7(4-6)5-10/h2-5,11H,1H3
InChIKey: ADSJCWKOKYOJSZ-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(O)C(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, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 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: 3
rtecs: DH1421520
hs_code: 29189900
risk_code: 22-36/37/38
hazard_code: Xn
hazard_note: Harmful
safety_code: 26
Hazard Classifications: Acute Tox. 4 OralEye 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 · 1 件

使用Methyl 3-Formyl-4-hydroxybenzoate is a useful synthetic intermediate in the synthesis of 1,2-Benzisoxazole-5-carboxylic Acid (B197900). Also a useful synthetic intermediate in the synthesis of Roflumilast (R639700); a selective phosphodiesterase 4 (PDE4) inhibitor and antiasthmatic in the treatment of chronic obstructive pulmonary disease.