Bisphenol E

HCID 608116CAS 2081-08-5

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Grundinformationen

Standard-SMILES: CC(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: HCNHNBLSNVSJTJ-UHFFFAOYSA-N
Summenformel: C14H14O2
Durchschnittliche Molmasse: 214,26 g/mol
Monoisotopische Masse: 214,09937969

Überblick

1,1-Bis(4-hydroxyphenyl)ethane is a diarylmethane.

Namen und Bezeichner

Bevorzugter Name: Bisphenol E
IUPAC: 4-[1-(4-hydroxyphenyl)ethyl]phenol
Englischer Name: 4,4'-Ethylidenebisphenol
Summenformel: C14H14O2
Molmasse: 214.26

Namen und Synonyme

Bisphenol E2081-08-54-[1-(4-hydroxyphenyl)ethyl]phenol1,1-Bis(4-hydroxyphenyl)ethaneDTXSID30478919U3NFM6ULFDTXCID90278674-(1-(4-hydroxyphenyl)ethyl)phenolRefChem:5066974,4'-EthylidenebisphenolPhenol, 4,4'-ethylidenebis-4,4'-(ETHANE-1,1-DIYL)DIPHENOL

Weitere Namen anzeigen

4,4'-(Ethene-1,1-diyl)diphenolEthylidenebisphenolBisphenol E SolutionBisphenol E (100μg/mL)Bisphenol E in acetonitrile

4,4'-EthylidenediphenolMFCD00186869CHEMBL2392656CHEBI:340294-[(4-hydroxyphenyl)ethyl]phenolCAS-2081-08-5H484,4- Ethylidenebisphenol

Datenbank-Bezeichner

CAS: 2081-08-5
PubChem CID: 608116
DTXSID: DTXSID3047891
ChEMBL: CHEMBL2392656
ChEBI: CHEBI:34029
UNII: 9U3NFM6ULF
EC Number: 627-637-2
Nikkaji: J93.735E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,9
Polarare Oberfläche (TPSA): 40,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 16
Formalladung: 0
Komplexität: 179

Experimentelle und physikochemische Eigenschaften

Endocrine DisruptorsPotential endocrine disrupting compound

Collision Cross Section158.3 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID3047891]

Physikochemische Eigenschaften

Schmelzpunkt: 123 · 123-127 °C(lit.)
Siedepunkt: 215 °C · 215 °C(Press: 0.7 Torr)
Dichte: 1.171 · 1.171±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 10.1 · 10.10±0.10(Predicted)
Farbe: White to Off-White
Major Application: cleaning productscosmeticsfood and beveragespersonal care
InChI: InChI=1S/C14H14O2/c1-10(11-2-6-13(15)7-3-11)12-4-8-14(16)9-5-12/h2-10,15-16H,1H3
InChIKey: HCNHNBLSNVSJTJ-UHFFFAOYSA-N
SMILES: C(C1=CC=C(O)C=C1)(C1=CC=C(O)C=C1)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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.