2-Phenylisobutyrsure

2-Phenylisobutyric acid

HCID 13222CAS 826-55-1

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Grundinformationen

Standard-SMILES: CC(C)(C(=O)O)c1ccccc1
InChIKey: YYEROYLAYAVZNW-UHFFFAOYSA-N
Summenformel: C10H12O2
Durchschnittliche Molmasse: 164,2 g/mol
Monoisotopische Masse: 164,08372962

Namen und Bezeichner

Bevorzugter Name: 2-Phenylisobutyric acid
IUPAC: 2-methyl-2-phenylpropanoic acid
Lokaler Name: 2-Phenylisobutyrsure
Englischer Name: 2-Phenylisobutyric acid
Summenformel: C10H12O2
Molmasse: 164.2

Namen und Synonyme

2-methyl-2-phenylpropanoic acid2-Phenylisobutyric acidalpha,alpha-DIMETHYLPHENYLACETIC ACIDDR8HUH2GYKUNII-DR8HUH2GYKbenzeneacetic acid, alpha,alpha-dimethyl-Hydratropic acid, .alpha.-methyl-2-phenyl-2-methylpropionic acidEINECS 212-556-3alpha,alpha-dimethylbenzeneacetic acidNSC-28952NSC-29095

Weitere Namen anzeigen

2-METHYL-2-PHENYLPROPIONIC ACIDTH 4161NSC 29095α, α-diMethyl acidRARECHEM AL BO 1659Phenylisobutyric Aci2- phenylisobutyrate2-Phenylisobutyrsure

.alpha.,.alpha.-Dimethylphenylacetic acid2,2-DIMETHYL-2-PHENYLACETIC ACID.alpha.,.alpha.-Dimethylbenzeneacetic acidYYEROYLAYAVZNW-UHFFFAOYSA-Benzeneacetic acid, .alpha.,.alpha.-dimethyl-DTXSID90231907EC 212-556-3NSC 28952

Datenbank-Bezeichner

CAS: 826-55-1
PubChem CID: 13222
DTXSID: DTXSID90231907
UNII: DR8HUH2GYK
EC Number: 212-556-3
Nikkaji: J195.083E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 167

Physikochemische Eigenschaften

Schmelzpunkt: 80 · 80-82°C
Siedepunkt: 146.5 °C · 146.5°C
Dichte: 1.089 · 1.089±0.06 g/cm3(Predicted)
Flammpunkt: 146.5 °C · 146.5°C
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
pka: 4.39 · 4.39±0.10(Predicted)
Aggregatzustand: Crystalline
Farbe: White
Wasserlöslichkeit: Insoluble in water.
InChI: InChI=1S/C10H12O2/c1-10(2,9(11)12)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,11,12)
InChIKey: YYEROYLAYAVZNW-UHFFFAOYSA-N
SMILES: C1(=CC=CC=C1)C(C)(C)C(=O)O
LogP: 2.3 at · 2.3 at 20℃
CAS Datenbank: 826 · 826-55-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 5.3% (1 of 19) of reports.

Warning

H315 (94.7%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 19 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.