CAS 40501-41-5 Methyl 4'-hydroxy(1,1'-biphenyl)-4-carboxylate (HCID 1490289)

基本情報

CAS: 40501-41-5
標準SMILES: COC(=O)c1ccc(-c2ccc(O)cc2)cc1
InChIKey: PHBQSOODLMGROT-UHFFFAOYSA-N
分子式: C14H12O3
平均分子量: 228.24 g/mol
単同位体質量: 228.07864424

名称と識別子

優先名称: Methyl 4'-hydroxy(1,1'-biphenyl)-4-carboxylate
IUPAC: methyl 4-(4-hydroxyphenyl)benzoate
現地名: 4'-ヒドロキシ[1,1'-ビフェニル]-4-カルボン酸メチル
英語名: Methyl 4'-hydroxy[1,1'-biphenyl]-4-carboxylate
分子式: C14H12O3
分子量: 228.24

名称と別名

Methyl 4'-hydroxy[1,1'-biphenyl]-4-carboxylateMETHYL 4'-HYDROXY(1,1'-BIPHENYL)-4-CARBOXYLATERefChem:815654655-166-240501-41-5Methyl 4'-hydroxy-[1,1'-biphenyl]-4-carboxylatemethyl 4-(4-hydroxyphenyl)benzoate4-(4-Methoxycarbonylphenyl)phenolmethyl 4'-hydroxy-4-biphenylcarboxylateMFCD01814566methyl 4'-hydroxybiphenyl-4-carboxylateOprea1_601360

名称をさらに表示

4'-ヒドロキシ[1,1'-ビフェニル]-4-カルボン酸メチルAKOS BAR-1039SALOR-INT L480711-1EAMethyl 4’-Hydroxybiphenyl-4-carboxylate4'-Hydroxy-4-biphenylcarboxylic acid methyl ester1,1'-Biphenyl]-4-carboxylic acid, 4'-hydroxy-, methyl ester

CHEMBL91056SCHEMBL4668655DTXSID90363419PHBQSOODLMGROT-UHFFFAOYSA-NQBA50141methyl 4-(4'-hydroxyphenyl)benzoateAKOS004116310METHYL 4'-HYDROXY(1,1'-BIPH

データベース識別子

CAS: 40501-41-5
PubChem CID: 1490289
DTXSID: DTXSID90363419
ChEMBL: CHEMBL91056
EC Number: 655-166-2
Nikkaji: J1.722.122A

物性

構造計算による物性

XLogP: 3.6
極性表面積: 46.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 17
形式電荷: 0
複雑度: 248

物理化学的性質

融点: 227 · 227-228 °C(Solv: acetone (67-64-1))
沸点: 380.2 · 380.2±25.0 °C(Predicted)
比重(密度): 1.194 · 1.194±0.06 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
酸解離定数(Pka): 9.55 · 9.55±0.26(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P273, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesAquatic Acute 1 (100%)

安全データ

hs_code: 2918290090

化学と産業

応用分野

使用Methyl 4'-hydroxy[1,1'-biphenyl]-4-carboxylate is primarily used as a key intermediate in the synthesis of more complex molecules, particularly in the pharmaceutical and materials science fields.