フェニルプロピオール酸

Phenylpropiolic Acid

HCID 69475CAS 637-44-5
部分構造検索類似構造を探す

基本情報

標準SMILES
O=C(O)C#Cc1ccccc1
InChIKey
XNERWVPQCYSMLC-UHFFFAOYSA-N
分子式
C9H6O2
平均分子量
146.14 g/mol
単同位体質量
146.03677943

概要

Phenylpropiolic acid is an acetylenic compound that is propynoic acid in which the acetylenic hydrogen is replaced by a phenyl group. It is a member of benzenes, an acetylenic compound and an alpha,beta-unsaturated monocarboxylic acid. It is functionally related to a propynoic acid.

名称と識別子

優先名称
Phenylpropiolic Acid
IUPAC
3-phenylprop-2-ynoic acid
現地名
フェニルプロピオール酸
英語名
Phenylpropiolic acid
分子式
C9H6O2
分子量
146.14

名称と別名

Phenylpropiolic acid637-44-53-Phenylpropiolic acid3-phenylprop-2-ynoic acidPhenylpropynoic acid3-Phenyl-2-propynoic acid3-Phenylpropynoic acid2-Propynoic acid, 3-phenyl-Propiolic acid, phenyl-Phenylacetylene monocarboxylic acid4KE28XZ9GXNSC-13669
名称をさらに表示
フェニルプロピオール酸フェニルプロパルギル酸3-フェニルプロパルギル酸3-フェニルプロピオル酸1-カルボキシ-2-フェニルアセチレンベンゼンプロピン酸3-フェニル-2-プロピン酸ベンゼンプロピオル酸フェニルプロピオル酸3-フェニルプロピン酸3-フェニルプロプ-2-イン酸Benzenepropiolic acidPhenylpropiolic acid,97%RARECHEM AL BE 0668phenylpropanic acid3-phenyl-2-propynoatePhenylpropioplic Acid
DTXSID7060918CHEBI:90355RefChem:861817DTXCID2044058211-285-8Phenylacetylenecarboxylic acidMFCD00004361Propiolic acid, 3-phenyl-

データベース識別子

CAS
637-44-5
PubChem CID
69475
DTXSID
DTXSID7060918
ChEMBL
CHEMBL4059878
ChEBI
CHEBI:90355
UNII
4KE28XZ9GX
EC Number
211-285-8
Nikkaji
J134.378E

物性

構造計算による物性

XLogP
2
極性表面積
37.3 Ų
水素結合供与体数
1
水素結合受容体数
2
回転可能結合数
1
重原子数
11

実験および物理化学的性質

SpringerMaterials PropertiesCrystal structure
Melting Point136 - 139 °C
Physical DescriptionSolid
Collision Cross Section121.2 Ų [M+H-H2O]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

物理化学的性質

融点
135 · 135-137 °C (lit.)
沸点
225.74 °C · 225.74°C (rough estimate)
比重(密度)
1.1674 · 1.1674 (rough estimate)
屈折率
1.555 · 1.5550 (estimate)
貯蔵温度
2 · 2-8°C
外見
微結晶性粉末

化学的性質

化学的特性WHITE TO SLIGHTLY BEIGE FINE CRYSTALLINE POWDER

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 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Chemical: 2-Propynoic acid, 3-phenyl-

Phenylacetylenecarboxylic acid: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk
3
tsca
TSCA listed
hs_code
29163900
risk_code
36/37/38
hazard_code
Xi
safety_code
26-36-24/25

化学と産業

薬理情報

Cellular LocationsMembrane

用途と製造

General Manufacturing Information2-Propynoic acid, 3-phenyl-: INACTIVE
応用分野 · 2 件

用途有機合成原料。

使用Phenylpropiolic Acid is used as a reagent in the high yield synthesis of 3,3-diphenylpropanoic acid derivatives via hydrophenylation and ionic hydrogenation with strong Lewis acids. It is also used in the synthesis of highly substituted aromatic rings via the alkyne-mediated approach which serve as templates for drug design.

調製方法

純化方法Crystallise the acid from *benzene, CCl4 (m 136o) or aqueous EtOH. The S-benzylisothiuronium salt has m 184-186o (from EtOH). [Beilstein 9 II 436, 9 III 3061, 9 IV 2327.]

上流・下流製品情報

サプライヤー50 社

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]

補足説明

定義ChEBI: An acetylenic compound that is propynoic acid in which the acetylenic hydrogen is replaced by a phenyl group.

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