2-Allylphenol

HCID 15624CAS 1745-81-9

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Grundinformationen

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-phenol2-prop-2-en-1-ylphenolMFCD00002250

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 Å²
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 · 2 Einträge

Liquid

Light brown liquid with an odor like phenol; [Alfa Aesar MSDS]

Collision Cross Section128.1 Å² [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.: Inert atmosphere,Room Temperature
Löslichkeit: 7 g/L · 7 g/L (20°C)
pka: 1 · pK1: 10.28 (25°C)
Aggregatzustand: Oil
Farbe: Colourless
PH: 6 · 6-7 (100g/l, H2O, 20℃)
Wasserlöslichkeit: 7 g/L · 7 g/L (20 ºC)
BRN: 742121 · 742121
InChI: 1S/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7,10H,1,5H2
InChIKey: QIRNGVVZBINFMX-UHFFFAOYSA-N
SMILES: Oc1ccccc1CC=C
LogP: 2.91 · 2.91
CAS Datenbank: 1745 · 1745-81-9(CAS DataBase Reference)
NIST chemische Informationen: 2 · Phenol, 2-(2-propenyl)-(1745-81-9)
EPA chemische Informationen: 2 · Phenol, 2-(2-propenyl)- (1745-81-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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 · 3 Einträge

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)

Status: Active Update: 02-09-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/21064

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

wgk: 2
tsca: TSCA listed
ridadr: UN 2923 8/PG 3
hs_code: 29071900
RTECS-Nr.: SJ3850000
risk_code: 21/22-34-36/38
hazard_code: C,Xi
safety_code: 26-36/37/39-45-24/25-23
hazard_class: 8
packing_group: III
Speicherklasse: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 3 OralEye Dam. 1Skin Corr. 1B

Chemie und Industrie

Verwendung und Herstellung

U.S. Production2023: <75,000 lb

Industry UsesIntermediate

General Manufacturing Information · 2 Einträge

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.