2-Allylphenol
Grundinformationen
- CAS
1745-81-9- Standard-SMILES
C=CCc1ccccc1O- InChIKey
QIRNGVVZBINFMX-UHFFFAOYSA-N- Summenformel
- C9H10O
- Durchschnittliche Molmasse
- 134,17 g/mol
- Monoisotopische Masse
- 134,07316494
Überblick
2-allylphenol is a member of the class of phenols that is phenol carrying an allyl group at position 2. It has a role as an antifungal agrochemical.
Namen und Bezeichner
- Bevorzugter Name
- 2-Allylphenol
- IUPAC
- 2-prop-2-enylphenol
- Lokaler Name
- 2-Allylphenol
- Englischer Name
- 2-Allylphenol
- Summenformel
- C9H10O
- Molmasse
- 134.18
Namen und Synonyme
2-ALLYLPHENOL1745-81-9o-AllylphenolPhenol, o-allyl-Phenol, 2-(2-propenyl)-2-prop-2-enylphenol2-(2-Propenyl)phenolDTXSID3022164O04F145ZJZCHEBI:39826NSC-1538DTXCID802164
Weitere Namen anzeigen
2-ALLYL-3-HYDROXYBENZALDEHYDE2LP2-ALDK591DKSI225-allylphenol2 llylphenolo-allyl-phenoALLYLPHENOL-2
RefChem:462904217-119-02-(prop-2-en-1-yl)phenolPhenol, (2-propenyl)-Phenol, 2-(2-propen-1-yl)-2-allyl-phenol(2-Propenyl)phenol2-prop-2-en-1-ylphenol
Datenbank-Bezeichner
- CAS
1745-81-9、26761-75-1- PubChem CID
- 15624
- DTXSID
DTXSID3022164- ChEMBL
CHEMBL1229950- ChEBI
CHEBI:39826- UNII
- O04F145ZJZ
- EC Number
- 217-119-0
- Nikkaji
- J34.550D
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,7
- Polarare Oberfläche (TPSA)
- 20,2 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 109
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Other Aromatic Compounds
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesOptical coefficient
Physical Description
Liquid
Light brown liquid with an odor like phenol; [Alfa Aesar MSDS]
Collision Cross Section128.1 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID3022164]
Physikochemische Eigenschaften
- Schmelzpunkt
- -6 °C · -6 °C
- Siedepunkt
- 220 °C · 220 °C (lit.)
- Dichte
- 1.028 g/mL · 1.028 g/mL at 25 °C (lit.)
- Brechungsindex
- 20 · n20/D 1.546(lit.)
- Flammpunkt
- 192 °F · 192 °F
- storage temp.
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Danger
H301+H311 (63.6%): Toxic if swallowed or in contact with skin [Danger Acute toxicity, oral; acute toxicity, dermal]
P260, P262, P264, P264+P265, P270, P273, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P361+P364, P363, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 195 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Phenol, 2-(2-propen-1-yl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 2-(2-propen-1-yl)- 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)
REACH registered substance: 2-allylphenol (EC: 217-119-0)
2-Allylphenol: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryCauses burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; Harmful by ingestion and skin absorption; [Alfa Aesar MSDS]
Hazard Classes and CategoriesAcute Tox. 3 (91.3%)
Toxikologische Informationen
Adverse EffectsDermatotoxin - Skin burns.
Sicherheitsdaten
Chemie und Industrie
Verwendung und Herstellung
U.S. Production2023: <75,000 lb
Industry UsesIntermediate
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
Phenol, 2-(2-propen-1-yl)-: ACTIVE
Anwendungen
Verwenden2-Allylphenol is an protected intermediate in the synthesis of metabolites of Diclofenac (D436450), a nonsteroidal anti-inflammatory compound an decycloxygenase (COX) inhibitor.
Vor- und nachgelagerte Produkte
Nachgelagerte Produkte
Ergänzende Hinweise
DefinitionChEBI: A member of the class of phenols that is phenol carrying an allyl group at position 2.
Zugehörige Reaktionen
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