3-(4-カルボキシフェニル)プロピオン酸

3-(4-Carboxyphenyl)propionic Acid

HCID 854054

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 38628-51-2
標準SMILES: O=C(O)CCc1ccc(C(=O)O)cc1
InChIKey: QSPCOYVUYYFWAU-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: 3-(4-Carboxyphenyl)propionic Acid
IUPAC: 4-(2-carboxyethyl)benzoic acid
現地名: 3-(4-カルボキシフェニル)プロピオン酸
英語名: 3-(4-CARBOXYPHENYL)PROPIONIC ACID
分子式: C10H10O4
分子量: 194.18

名称と別名

38628-51-23-(4-Carboxyphenyl)propionic acidDTXSID40357540RefChem:274442DTXCID40308597627-411-34-(2-carboxyethyl)benzoic Acid3-(4-CARBOXYPHENYL)PROPANOIC ACIDMFCD00016560Benzenepropanoic acid, 4-carboxy-4-Carboxyhydrocinnamic acidF9995-0938

名称をさらに表示

3-(4-カルボキシフェニル)プロピオン酸4-カルボキシベンゼンプロピオン酸3-(p-カルボキシフェニル)プロピオン酸4-(2-カルボキシエチル)安息香酸3-(4-カルボキシフェニル)プロパン酸9854-carboxy-Octrizole ≥Gly-Tyr-OH ≥DL-Leucine ≥Dodec-1-yne ≥L-Thiaproline ≥Lithium oxide ≥3-Acetylthiophene &ge

AC-50693-(4-Carboxyphenyl)propionic acid, 97%CS-0003853EN300-1462514-(2-Carboxyethyl)benzoicacid3-(4-CarboxypheCarboxyphenylpropionicacidSCHEMBL264975

データベース識別子

CAS: 38628-51-2
PubChem CID: 854054
DTXSID: DTXSID40357540
EC Number: 627-411-3
Nikkaji: J208.241A

物性

構造計算による物性

XLogP: 1
極性表面積: 74.6 Å²
水素結合供与体数: 2
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: 216

物理化学的性質

融点: 289 · 289-293 °C (lit.)
沸点: 406.1 · 406.1±28.0 °C(Predicted)
比重(密度): 1.33 · 1.330±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 4.27 · 4.27±0.10(Predicted)
色: White to Light yellow
BRN: 3271796 · 3271796
InChI: 1S/C10H10O4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5H,3,6H2,(H,11,12)(H,13,14)
InChIKey: QSPCOYVUYYFWAU-UHFFFAOYSA-N
SMILES: OC(=O)CCc1ccc(cc1)C(O)=O
CAS データベース: 38628 · 38628-51-2(CAS DataBase Reference)

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 44 reports by companies from 4 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 (100%)

安全データ

wgk: 3
hs_code: 29173990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

使用3-(4-Carboxyphenyl)propionic acid may be used as a bridging ligand in the preparation of nickel(II) complexes, [Ni(4,4-bpy)(H2O)4]n·n(cpp)·0.5nH2O and [Ni(cpp)(4,4-bpy)(H2O)2]n [4, 4-bpy = 4, 4-bipyridine, H2cpp = 3-(4-carboxyphenyl)propionic acid].

一般的な説明3-(4-Carboxyphenyl)propionic acid, also known as 4-(2-carboxyethyl)benzoic acid, is an organic building block that can be used in chemical synthesis. Its density at 40.14°C is 1.1403g/ml.