o-Isopropoxyphenol

2-Isopropoxyphenol

HCID 20949CAS 28801-34-5

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Grundinformationen

Standard-SMILES: CC(C)Oc1ccccc1O
InChIKey: ZNCUUYCDKVNVJH-UHFFFAOYSA-N
Summenformel: C9H12O2
Durchschnittliche Molmasse: 152,19 g/mol
Monoisotopische Masse: 152,08372962

Überblick

2-isopropoxyphenol is a member of phenols and an aromatic ether.

Namen und Bezeichner

Bevorzugter Name: 2-Isopropoxyphenol
IUPAC: 2-propan-2-yloxyphenol
Lokaler Name: o-Isopropoxyphenol
Englischer Name: 2-Isopropoxyphenol
Summenformel: C9H12O2
Molmasse: 152.19

Namen und Synonyme

2-Isopropoxyphenol4812-20-8O-ISOPROPOXYPHENOL2-(propan-2-yloxy)phenolPhenol, 2-(1-methylethoxy)-2-(1-Methylethoxy)phenolDTXSID5041431X51P4UE6X7DTXCID3021431CHEBI:38547RefChem:473869225-379-1

Weitere Namen anzeigen

propoxurphenol2-IsopropoxyphThymol Impurity?382-Isopropoxyphenol-d72-Isopropoxyphenol,97%2-ISOPROPOXYPHENOL 97%

2-propan-2-yloxyphenol2-isopropyloxyphenolPhenol, 2-isopropoxyCatechol monoisopropyl etherMFCD000021841-Hydroxy-2-isopropoxybenzene2-(1-Methylethoxy)-Phenol2-IPP

Datenbank-Bezeichner

CAS: 28801-34-5、4812-20-8
PubChem CID: 20949
DTXSID: DTXSID5041431
ChEMBL: CHEMBL3182286
ChEBI: CHEBI:38547
UNII: X51P4UE6X7
EC Number: 225-379-1
Nikkaji: J236.627D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 29,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 112

Experimentelle und physikochemische Eigenschaften

LogP · 2 Einträge

2.09

Boiling Point100 - 102 °C

Physical DescriptionSolid

Physikochemische Eigenschaften

Siedepunkt: 100 · 100-102 °C/11 mmHg (lit.)
Dichte: 1.03 g/mL · 1.03 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.514(lit.)
Flammpunkt: 190 °F · 190 °F
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Liquid
pka: 9.99 · 9.99±0.35(Predicted)
Farbe: Clear light yellow to light red-brown
Wasserlöslichkeit: Soluble in water.
BRN: 1937063 · 1937063
InChI: 1S/C9H12O2/c1-7(2)11-9-6-4-3-5-8(9)10/h3-7,10H,1-2H3
InChIKey: ZNCUUYCDKVNVJH-UHFFFAOYSA-N
SMILES: CC(C)Oc1ccccc1O
CAS Datenbank: 4812 · 4812-20-8(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2-Isopropoxyphenol(4812-20-8)
EPA chemische Informationen: 2 · 2-Isopropoxyphenol (4812-20-8)

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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: Phenol, 2-(1-methylethoxy)-

Hazard Traits - Hazard Trait Undefined

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29095090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39-37/39-36
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsMembrane

Verwendung und Herstellung

General Manufacturing InformationPhenol, 2-(1-methylethoxy)-: ACTIVE

Anwendungen · 2 Einträge

Beschreibung2-Isopropoxyphenol is prepared by monoetherification of catechol with isopropyl halides in the presence of alkali-metal salts and either a phase transfer catalyst or a polyhydroxyalkyl monoether in an autoclave. This compound is the starting material for the synthesis of the pesticide Propoxur (2-isopropoxyphenyl methylcarbamate).

Verwenden2-Isopropoxyphenol was used as a target chemical in developing a method to measure the urinary phenolic metabolites of pesticides.