フェニルマロン酸

Phenylmalonic acid

HCID 75791CAS 2613-89-0

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)C(C(=O)O)c1ccccc1
InChIKey: WWYDYZMNFQIYPT-UHFFFAOYSA-N
分子式: C9H8O4
平均分子量: 180.16 g/mol
単同位体質量: 180.04225874

名称と識別子

優先名称: Phenylmalonic acid
IUPAC: 2-phenylpropanedioic acid
現地名: フェニルマロン酸
英語名: Phenylmalonic acid
分子式: C9H8O4
分子量: 180.16

名称と別名

Phenylmalonic acid2613-89-02-Phenylmalonic acidPropanedioic acid, 2-phenyl-RU7819192EX195E1GNSC-27164NSC-41697RU-78191RefChem:861757220-044-62-phenylpropanedioic acid

名称をさらに表示

フェニルマロン酸2-フェニルプロパン二酸2-フェニルマロン酸PhenylmalonicPhenylMalonic aciRARECHEM AL BE 1370PhenylmalonicAcid>PHENYLPROPANEDIOC ACIDphenyl-propanedioicaciPhenylmalonic acid,99%

Propanedioic acid, phenyl-Malonic acid, phenyl-phenylpropanedioic acidMFCD00004253alpha-Carboxyphenylacetic acid.alpha.-Carboxyphenylacetic acidNSC 41697Phenylmalonicacid

データベース識別子

CAS: 2613-89-0
PubChem CID: 75791
DTXSID: DTXSID5062552
ChEMBL: CHEMBL78794
UNII: 92EX195E1G
EC Number: 220-044-6
Nikkaji: J153H

物性

構造計算による物性

XLogP: 1.2
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: 3
重原子数: 13
形式電荷: 0
複雑度: 192

実験および物理化学的性質

Chemical ClassesOther Classes -> Organic Acids

DrugsPharmaceuticals -> Listed in ZINC15

Physical DescriptionWhite odorless powder; [Alfa Aesar MSDS]

物理化学的性質

融点: 149 · 149-152 °C (dec.)(lit.)
沸点: 272.96 °C · 272.96°C (rough estimate)
比重(密度): 1.2933 · 1.2933 (rough estimate)
屈折率: 1.45 · 1.4500 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 1 · pK1:2.58;pK2:5.03 (25°C)
色: White to Almost white
水溶解度: 溶ける
BRN: 2048729 · 2048729
InChI: 1S/C9H8O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13)
InChIKey: WWYDYZMNFQIYPT-UHFFFAOYSA-N
SMILES: OC(=O)C(C(O)=O)c1ccccc1
CAS データベース: 2613 · 2613-89-0(CAS DataBase Reference)
EPAの化学物質情報: Propanedioic acid, phenyl- (2613-89-0)

化学的性質

化学的特性white to off-white 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See Mandelic acid and Phenylacetic acid.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 2917399590
risk_code: 36/37/38-41-22
hazard_code: Xi,Xn
safety_code: 26-36-24/25
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

用途と製造

General Manufacturing InformationPropanedioic acid, 2-phenyl-: ACTIVE

応用分野

使用Phenylmalonic Acid is used as the starting material in the synthesis of Sodium Indanylcarbinicillin (S635000); a compound which has been shown to reduce blood pressure in mammals and also has been used as a β-lactam antibiotic.