2-フェニルアクリル酸メチル

Methyl atropate

HCID 193334CAS 1865-29-8

部分構造検索類似構造を探す

基本情報

標準SMILES: C=C(C(=O)OC)c1ccccc1
InChIKey: GQTXKEVAUZYHGE-UHFFFAOYSA-N
分子式: C10H10O2
平均分子量: 162.18 g/mol
単同位体質量: 162.06807956

概要

Methyl atropate has been reported in Annona muricata with data available.

名称と識別子

優先名称: Methyl atropate
IUPAC: methyl 2-phenylprop-2-enoate
現地名: 2-フェニルアクリル酸メチル
英語名: 2-Phenyl-acrylic acid methyl ester
分子式: C10H10O2
分子量: 162.19

名称と別名

1865-29-8Methyl atropateBenzeneacetic acid, alpha-methylene-, methyl esterDTXSID90171910RefChem:817629DTXCID4094401Methyl 2-phenylacrylatemethyl 2-phenylprop-2-enoate2-PHENYL-ACRYLIC ACID METHYL ESTERMFCD09032492Methyl atropate #Methyl2-phenylacrylate

名称をさらに表示

2-フェニルアクリル酸メチル2-フェニルプロペン酸メチルメチル 2-フェニルプロパ-2-エノアートα-フェニルアクリル酸メチル2-phenylpropyleneacidmethyl esterBenzenesulfonylchloride,8-(phenylmethoxy)-Benzeneacetic acid, α-methylene-, methyl esterMethyl 2-phenylacrylate,95% (stabilized with TBC)

methyl 2-phenyl-acrylateatropic acid, methyl estermethyl2-phenylprop-2-enoateSCHEMBL829508Methyl 2-phenyl-prop-2-enoate2-Phenylacrylic acid methyl ester2-phenyl acrylic acid methyl esterBAA86529

データベース識別子

CAS: 1865-29-8
PubChem CID: 193334
DTXSID: DTXSID90171910
EC Number: 866-246-3
Nikkaji: J486.869B

物性

構造計算による物性

XLogP: 2.3
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: 178

実験および物理化学的性質

SpringerMaterials PropertiesChemical shift

物理化学的性質

沸点: 95 · 95-98 °C(Press: 6 Torr)
比重(密度): 1.044 · 1.044±0.06 g/cm3(Predicted)
貯蔵温度: -20 °C · Inert atmosphere,Store in freezer, under -20°C
InChI: InChI=1S/C10H10O2/c1-8(10(11)12-2)9-6-4-3-5-7-9/h3-7H,1H2,2H3
InChIKey: GQTXKEVAUZYHGE-UHFFFAOYSA-N
SMILES: C(=C)(C1C=CC=CC=1)C(OC)=O

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.