4-エチニル安息香酸メチル

Methyl 4-ethynylbenzoate

HCID 640163CAS 3034-86-4

部分構造検索類似構造を探す

基本情報

標準SMILES: C#Cc1ccc(C(=O)OC)cc1
InChIKey: JPGRSTBIEYGVNO-UHFFFAOYSA-N
分子式: C10H8O2
平均分子量: 160.17 g/mol
単同位体質量: 160.0524295

名称と識別子

優先名称: Methyl 4-ethynylbenzoate
IUPAC: methyl 4-ethynylbenzoate
現地名: 4-エチニル安息香酸メチル
英語名: 4-ETHYNYL-BENZOIC ACID METHYL ESTER
分子式: C10H8O2
分子量: 160.17

名称と別名

methyl 4-ethynylbenzoate3034-86-4benzoic acid, 4-ethynyl-, methyl esterDTXSID30348700RefChem:816405DTXCID20299772663-258-9InChI=1/C10H8O2/c1-3-8-4-6-9(7-5-8)10(11)12-2/h1,4-7H,2H4-Ethynylbenzoic acid methyl ester4-ETHYNYL-BENZOIC ACID METHYL ESTERmethyl4-ethynylbenzoateMFCD00168820

名称をさらに表示

4-エチニル安息香酸メチル4-エチニル安息香酸メチルエステルMethyl p-ethynylbenzoateDK7409EOS-62181Methyl-4-Ethylnylbenzoate4-Benzoic acid methyl esterMethyl 4-ethynylbenzoate 95%p-Ethynylbenzoic acid methyl ester4-(Methoxycarbonyl)phenylacetyleneBenzoic acid,4-ethynyl-, Methyl ester

Methyl 4-ethynyl-benzoateBenzoic acid,4-ethynyl-,methyl esterAB042594-EthynylbenzoiBCP07485ETHYL6-METHYL-2-PYRIDINECARBOXYLATE9&SCHEMBL255356SCHEMBL28677170

データベース識別子

CAS: 3034-86-4
PubChem CID: 640163
DTXSID: DTXSID30348700
EC Number: 663-258-9
Nikkaji: J692.385B

物性

構造計算による物性

XLogP: 2.6
極性表面積: 26.3 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 3
重原子数: 12
形式電荷: 0
複雑度: 203

物理化学的性質

融点: 103 · 103-105℃
沸点: 239.4 · 239.4±23.0 °C(Predicted)
比重(密度): 1.11 · 1.11±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
外見: powder to crystal
色: White to Orange to Green
水溶解度: 水にやや溶けにくい (25°C で 0.16 g/L)。
InChI: InChI=1S/C10H8O2/c1-3-8-4-6-9(7-5-8)10(11)12-2/h1,4-7H,2H3
InChIKey: JPGRSTBIEYGVNO-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(C#C)C=C1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.