2,4-Bis(1-methyl-1-phenylethyl)phenol

2,4-Dicumylphenol

HCID 76013CAS 2772-45-4

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Grundinformationen

Standard-SMILES: CC(C)(c1ccccc1)c1ccc(O)c(C(C)(C)c2ccccc2)c1
InChIKey: FMUYQRFTLHAARI-UHFFFAOYSA-N
Summenformel: C24H26O
Durchschnittliche Molmasse: 330,5 g/mol
Monoisotopische Masse: 330,19836545

Überblick

an antihistaminic agent; structure in first source

Namen und Bezeichner

Bevorzugter Name: 2,4-Dicumylphenol
IUPAC: 2,4-bis(2-phenylpropan-2-yl)phenol
Lokaler Name: 2,4-Bis(1-methyl-1-phenylethyl)phenol
Englischer Name: 2,4-Bis(alpha,alpha-dimethylbenzyl)phenol
Summenformel: C24H26O
Molmasse: 330.46

Namen und Synonyme

2772-45-42,4-Bis(alpha,alpha-dimethylbenzyl)phenol2,4-Bis(1-methyl-1-phenylethyl)phenol2,4-DicumylphenolPhenol, 2,4-bis(1-methyl-1-phenylethyl)-DTXSID70292419U10Z6U3JPDTXCID909241AH5 phenol cpdRefChem:82218220-466-02,4-bis(2-phenylpropan-2-yl)phenol

Weitere Namen anzeigen

2,4-Bis(2,4-dibutanol2,4 DI-CUMYLPHENOL2,4-Bis(α,α-dimethyL2,4-bis(α,α-dimethylbenzyl)phenol2,4-Bis(α,α-dimethylbenzyl)phenol2,4-BIS(ALPHA,ALPHA-DIMETHYLBENZYL)

2,4-Di-alpha-cumylphenolMFCD001912422,4-Bis(|A,|A-dimethylbenzyl)phenolAKOS001017927NCGC00247990-02NCGC00247990-03Z56812043CAS-2772-45-4

Datenbank-Bezeichner

CAS: 2772-45-4
PubChem CID: 76013
DTXSID: DTXSID7029241
ChEMBL: CHEMBL3183863
UNII: 9U10Z6U3JP
EC Number: 220-466-0
Nikkaji: J299.227B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 7,2
Polarare Oberfläche (TPSA): 20,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 4
Schwere Atome: 25
Formalladung: 0
Komplexität: 412

Experimentelle und physikochemische Eigenschaften

Chemical ClassesUV filter

Endocrine DisruptorsPotential endocrine disrupting compound

Physical DescriptionOther Solid; Liquid

Collision Cross Section171.9 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID7029241]

Physikochemische Eigenschaften

Schmelzpunkt: 63 · 63-65 °C(lit.)
Siedepunkt: 206 °C15 · 206 °C15 mm Hg(lit.)
Dichte: 1.063 · 1.063
Brechungsindex: 1.638 · 1.6380 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 10.71 · 10.71±0.10(Predicted)
Farbe: White to Light yellow
InChI: InChI=1S/C24H26O/c1-23(2,18-11-7-5-8-12-18)20-15-16-22(25)21(17-20)24(3,4)19-13-9-6-10-14-19/h5-17,25H,1-4H3
InChIKey: FMUYQRFTLHAARI-UHFFFAOYSA-N
SMILES: C1(O)=CC=C(C(C)(C2=CC=CC=C2)C)C=C1C(C)(C1=CC=CC=C1)C
CAS Datenbank: 2772 · 2772-45-4(CAS DataBase Reference)
EPA chemische Informationen: 2 · 2,4-Bis(1-methyl-1-phenylethyl)phenol (2772-45-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 2.4% (1 of 42) of reports.

Warning

H319 (95.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P273, P280, P305+P351+P338, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Phenol, 2,4-bis(1-methyl-1-phenylethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 2,4-bis(1-methyl-1-phenylethyl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 08-04-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/17219

Phenol, 2,4-bis(1-methyl-1-phenylethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesEye Irrit. 2 (95.2%)