2-(4-Nitrophenyl)propionsure

2-(4-Nitrophenyl)propionic acid

HCID 89244CAS 19910-33-9

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Grundinformationen

Standard-SMILES: CC(C(=O)O)c1ccc([N+](=O)[O-])cc1
InChIKey: RBSRRICSXWXMRC-UHFFFAOYSA-N
Summenformel: C9H9NO4
Durchschnittliche Molmasse: 195,17 g/mol
Monoisotopische Masse: 195,05315777

Namen und Bezeichner

Bevorzugter Name: 2-(4-Nitrophenyl)propionic acid
IUPAC: 2-(4-nitrophenyl)propanoic acid
Lokaler Name: 2-(4-Nitrophenyl)propionsure
Englischer Name: 2-(4-Nitrophenyl)propionic acid
Summenformel: C9H9NO4
Molmasse: 195.17

Namen und Synonyme

19910-33-92-(4-Nitrophenyl)propionic acidBenzeneacetic acid, alpha-methyl-4-nitro-EINECS 243-423-8Benzeneacetic acid, .alpha.-methyl-4-nitro-RefChem:84491243-423-8RBSRRICSXWXMRC-UHFFFAOYSA-N2-(4-nitrophenyl)propanoic acidMFCD00012106p-nitrophenylpropionic acidSCHEMBL350868

Weitere Namen anzeigen

RARECHEM AL BO 14872-(4-Nitrophenyl)propinoic acidα-Methyl-4-nitrophenylacetic acida-Methyl-4-nitrobenzene-aceticacid2-(4-Nitrophenyl)propionic acid 95%2-(4-NITROPHENYL)PROPIONIC ACID 99+%Benzeneacetic acid, a-methyl-4-nitro

2-(4-Nitrophenyl)propanoicacidAKOS005100559racemic 2-(4-nitrophenyl)propionic acidSY102022CS-00462047T-00982-(p-nitrophenyl)propionic acid(+/-)-2-(4-Nitrophenyl)propionic Acid; 2-(4-Nitrophenyl)propanoic Acid; 2-(4-Nitrophenyl)propionic Acid; 2-(p-Nitrophenyl)propionic Acid; a-Methyl-4-nitrobenzeneacetic Acid;

Datenbank-Bezeichner

CAS: 19910-33-9
PubChem CID: 89244
DTXSID: DTXSID30941790
UNII: G487T8HWT6
EC Number: 243-423-8
Nikkaji: J149.581J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 83,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 227

Physikochemische Eigenschaften

Schmelzpunkt: 88 · 88-89 °C(lit.)
Siedepunkt: 361.9 · 361.9±25.0 °C(Predicted)
Dichte: 1.337 · 1.337±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform, Ethanol
Aggregatzustand: Solid
pka: 3.91 · 3.91±0.10(Predicted)
Farbe: Light Orange
InChI: InChI=1S/C9H9NO4/c1-6(9(11)12)7-2-4-8(5-3-7)10(13)14/h2-6H,1H3,(H,11,12)
InChIKey: RBSRRICSXWXMRC-UHFFFAOYSA-N
SMILES: C(C)(C(=O)O)C1=CC=C([N+]([O-])=O)C=C1
CAS Datenbank: 19910 · 19910-33-9(CAS DataBase Reference)

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 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 2916399090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden2-(4-Nitrophenyl)propionic acid is a reagent used in the preparation of α-Methylated analogs of triiodothyroalkanoic acids which have interactions with hepatic thyroid receptors.