1,3-Dihydroisobenzofuran

HCID 10327CAS 496-14-0

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Grundinformationen

Standard-SMILES: c1ccc2c(c1)COC2
InChIKey: SFLGSKRGOWRGBR-UHFFFAOYSA-N
Summenformel: C8H8O
Durchschnittliche Molmasse: 120,15 g/mol
Monoisotopische Masse: 120,05751488

Namen und Bezeichner

Bevorzugter Name: 1,3-Dihydroisobenzofuran
IUPAC: 1,3-dihydro-2-benzofuran
Lokaler Name: 1,3-Dihydroisobenzofuran
Englischer Name: Phthalan
Summenformel: C8H8O
Molmasse: 120.15

Namen und Synonyme

PHTHALAN1,3-Dihydroisobenzofuran496-14-01,3-Dihydro-2-benzofuranIsocoumaran2-Oxaindan1,3-Dihydro isobenzofuran2R6NTQ7Y6GDTXSID60197920RefChem:173985DTXCID20120411207-815-2

Weitere Namen anzeigen

IsobenzofuranPhthalanePhthalan 97%Phthalan,97%Phthalan ,98%

o-Xylylene oxideIsobenzofuran, 1,3-dihydro-1,3-dihydro-isobenzofuran1,3-dihydrobenzo[c]furanMFCD00005932dihydroisobenzofuranCCRIS 1557EINECS 207-815-2

Datenbank-Bezeichner

CAS: 496-14-0
PubChem CID: 10327
DTXSID: DTXSID60197920
ChEMBL: CHEMBL457734
UNII: 2R6NTQ7Y6G
EC Number: 207-815-2
Nikkaji: J6.090I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 9,2 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 9
Formalladung: 0
Komplexität: 88,7

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Benzofuran Derivatives

SpringerMaterials PropertiesSchoenflies notation

LogP1.63

Vapor Pressure0.74 [mmHg]

Physical DescriptionClear yellow liquid; [Sigma-Aldrich MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 6 °C · 6°C
Siedepunkt: 192 °C · 192 °C (lit.)
Dichte: 1.098 g/mL · 1.098 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.546(lit.)
Flammpunkt: 146 °F · 146 °F
Löslichkeit: Low aqueous solubility.
Aggregatzustand: Liquid
Farbe: Colorless to Almost colorless
BRN: 111932 · 111932
InChI: 1S/C8H8O/c1-2-4-8-6-9-5-7(8)3-1/h1-4H,5-6H2
InChIKey: SFLGSKRGOWRGBR-UHFFFAOYSA-N
SMILES: C1OCc2ccccc12
CAS Datenbank: 496 · 496-14-0(CAS DataBase Reference)
NIST chemische Informationen: Phthalan(496-14-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H227 (100%): Combustible liquid [Warning Flammable liquids]

P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory InformationIsobenzofuran, 1,3-dihydro-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummarySee Benzofuran.

Hazard Classes and CategoriesFlam. Liq. 4 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29321900
risk_code: 36/37/38
safety_code: 24/25-3/9/49
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Anwendungen

VerwendenPhthalan s a benzofuran compound participating in a variety of organic reactions. It is used in the arylation of tetrahydroquinolines and isochromans, as well as the oxidation and amination of benzylic sp3 C-H bonds.