5-ホルミル-2-メトキシ安息香酸メチル

Methyl 5-formyl-2-methoxybenzoate

HCID 10856352

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 78515-16-9
標準SMILES: COC(=O)c1cc(C=O)ccc1OC
InChIKey: CNRMXICSYWVJRD-UHFFFAOYSA-N
分子式: C10H10O4
平均分子量: 194.18 g/mol
単同位体質量: 194.0579088

名称と識別子

優先名称: Methyl 5-formyl-2-methoxybenzoate
IUPAC: methyl 5-formyl-2-methoxybenzoate
現地名: 5-ホルミル-2-メトキシ安息香酸メチル
英語名: Methyl 5-formyl-2-methoxybenzoate
分子式: C10H10O4
分子量: 194.18

名称と別名

METHYL 5-FORMYL-2-METHOXYBENZOATE78515-16-9DTXSID60446041RefChem:356086DTXCID30396862810-013-0Methyl5-formyl-2-methoxybenzoateMFCD10565654SCHEMBL1505421CS-M31144-methoxy-3-methoxycarbonylbenzaldehydeAC-22887

名称をさらに表示

5-ホルミル-2-メトキシ安息香酸メチルEOS-61914Methoxy esterEluxadoline int4Eluxadoline Intermediate 35-formyl-2-methoxybenzamide5-Formyl-2-methoxybenzoic Acid Methyl Ester5-Formyl-2-methoxyl-benzoic acid methyl esterEluxadoline: Methyl 5-formyl-2-methoxybenzoate

DS-17501M3327EN300-248462Z1198274857Benzoic acid, 5-formyl-2-methoxy-, methyl esterAMY40860BCP17120FT-0690135

データベース識別子

CAS: 78515-16-9
PubChem CID: 10856352
DTXSID: DTXSID60446041
EC Number: 810-013-0
Nikkaji: J1.802.431D

物性

構造計算による物性

XLogP: 1.5
極性表面積: 52.6 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 4
重原子数: 14
形式電荷: 0
複雑度: 214

物理化学的性質

融点: 86 · 86-87 °C
沸点: 163 · 163-165 °C(Press: 1 Torr)
比重(密度): 1.191 · 1.191±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
InChI: InChI=1S/C10H10O4/c1-13-9-4-3-7(6-11)5-8(9)10(12)14-2/h3-6H,1-2H3
InChIKey: CNRMXICSYWVJRD-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC(C=O)=CC=C1OC

化学的性質

化学的特性White to Almost white powder to crystaline; Melting Point 87 °C.

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H315 (66.7%): Causes skin irritation [Warning Skin corrosion/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 3 reports by companies from 3 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 CategoriesSkin Irrit. 2 (66.7%)

安全データ

hs_code: 2918999090

化学と産業

応用分野 · 1 件

使用Methyl 5-Formyl-2-methoxybenzoate is an intermediate used to synthesize peroxisome proliferator-activated receptor (PPAR) activators. It is also used to prepare 1,4-bis(3-hydroxycarbonyl-4-hydroxyl)styrylbenzene derivatives as PTP1B inhibitors.