2,2,2'-Trimethylpropionanilide

HCID 2734005CAS 61495-04-3

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Grundinformationen

Standard-SMILES: Cc1ccccc1NC(=O)C(C)(C)C
InChIKey: CSGRQLUGMVFNON-UHFFFAOYSA-N
Summenformel: C12H17NO
Durchschnittliche Molmasse: 191,27 g/mol
Monoisotopische Masse: 191,13101416

Namen und Bezeichner

Bevorzugter Name: 2,2,2'-Trimethylpropionanilide
IUPAC: 2,2-dimethyl-N-(2-methylphenyl)propanamide
Englischer Name: 2,2,2'-Trimethylpropionanilide
Summenformel: C12H17NO
Molmasse: 191.27

Namen und Synonyme

2,2,2'-TrimethylpropionanilideRefChem:440371626-516-161495-04-3N-(o-Tolyl)pivalamide2,2-dimethyl-N-(2-methylphenyl)propanamideMFCD00075432n-pivaloyl-o-toluidineN-o-tolylpivalamideo-Me-pivanilideSCHEMBL397003SCHEMBL1447993

Weitere Namen anzeigen

N-Pivaloyl-o-toluidine,99%2,2,2'-TrimethylpropionailideN-Pivaloyl-O-toluidine, GC 98%N-Pivaloyl-o-toluidine, 99% 5GR2,2,2'-Trimethylpropionanilide ,99%N-tertpentylacylorthomethylbenzeneamine

SCHEMBL1524872SCHEMBL2900637DTXSID203700752,2,2''-TrimethylpropionanilideCSGRQLUGMVFNON-UHFFFAOYSA-N2,2-dimethyl-N-o-tolyl-propionamide2,2-dimethyl-N-(o-tolyl)propanamideAKOS003853846

Datenbank-Bezeichner

CAS: 61495-04-3
PubChem CID: 2734005
DTXSID: DTXSID20370075
EC Number: 626-516-1
Nikkaji: J1.185.973I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 29,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 205

Physikochemische Eigenschaften

Schmelzpunkt: 111 · 111-115 °C
Siedepunkt: 327.03 °C · 327.03°C (rough estimate)
Dichte: 1.0096 · 1.0096 (rough estimate)
Brechungsindex: 1.522 · 1.5220 (estimate)
storage temp.: Sealed in dry,Room Temperature
pka: 15.13 · 15.13±0.70(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: White
InChI: InChI=1S/C12H17NO/c1-9-7-5-6-8-10(9)13-11(14)12(2,3)4/h5-8H,1-4H3,(H,13,14)
InChIKey: CSGRQLUGMVFNON-UHFFFAOYSA-N
SMILES: C(NC1=CC=CC=C1C)(=O)C(C)(C)C

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 39 reports by companies from 2 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: 29214200
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 · 1 Eintrag

Verwenden2,2,2′-Trimethylpropionanilide (2,2,2-N-pivaloyl-o-toluidine) may be used to determine the concentration of lithium diisopropylamide mono(tetrahydrofuran) via titration. It may be used to determine the concentrations of alkyllithiums by titration, to the colorimetric endpoint, indicated by the persistence of a yellow color in the solution.