Phenylmalonsaeure

Phenylmalonic acid

HCID 75791CAS 2613-89-0

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Grundinformationen

Standard-SMILES: O=C(O)C(C(=O)O)c1ccccc1
InChIKey: WWYDYZMNFQIYPT-UHFFFAOYSA-N
Summenformel: C9H8O4
Durchschnittliche Molmasse: 180,16 g/mol
Monoisotopische Masse: 180,04225874

Namen und Bezeichner

Bevorzugter Name: Phenylmalonic acid
IUPAC: 2-phenylpropanedioic acid
Lokaler Name: Phenylmalonsaeure
Englischer Name: Phenylmalonic acid
Summenformel: C9H8O4
Molmasse: 180.16

Namen und Synonyme

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

Weitere Namen anzeigen

PhenylmalonicPhenylMalonic aciRARECHEM AL BE 1370PhenylmalonicAcid>PHENYLPROPANEDIOC ACIDphenyl-propanedioicaciPhenylmalonic acid,99%

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 74,6 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 13
Formalladung: 0
Komplexität: 192

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Organic Acids

DrugsPharmaceuticals -> Listed in ZINC15

Physical DescriptionWhite odorless powder; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 149 · 149-152 °C (dec.)(lit.)
Siedepunkt: 272.96 °C · 272.96°C (rough estimate)
Dichte: 1.2933 · 1.2933 (rough estimate)
Brechungsindex: 1.45 · 1.4500 (estimate)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 1 · pK1:2.58;pK2:5.03 (25°C)
Farbe: White to Almost white
Wasserlöslichkeit: soluble
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 Datenbank: 2613 · 2613-89-0(CAS DataBase Reference)
EPA chemische Informationen: Propanedioic acid, phenyl- (2613-89-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.

Gefahrenhinweise

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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

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
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationPropanedioic acid, 2-phenyl-: ACTIVE

Anwendungen

VerwendenPhenylmalonic 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.