1,3-Dihydroisobenzofuran

HCID 10327

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 496-14-0
Standard SMILES: c1ccc2c(c1)COC2
InChIKey: SFLGSKRGOWRGBR-UHFFFAOYSA-N
Molecular formula: C8H8O
Average molar mass: 120.15 g/mol
Monoisotopic mass: 120.05751488

Names & identifiers

Preferred name: 1,3-Dihydroisobenzofuran
IUPAC: 1,3-dihydro-2-benzofuran
English name: Phthalan
Molecular formula: C8H8O
Molecular weight: 120.15

Names & synonyms

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

Show more names

IsobenzofuranPhthalanePhthalan 97%Phthalan,97%Phthalan ,98%

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 9.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 88.7

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Benzofuran Derivatives

SpringerMaterials PropertiesSchoenflies notation

LogP1.63

Vapor Pressure0.74 [mmHg]

Physical DescriptionClear yellow liquid; [Sigma-Aldrich MSDS]

Physicochemical properties

Melting point: 6 °C · 6°C
Boiling point: 192 °C · 192 °C (lit.)
Density: 1.098 g/mL · 1.098 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.546(lit.)
Flash point: 146 °F · 146 °F
solubility: Low aqueous solubility.
form: Liquid
color: 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 DataBase Reference: 496 · 496-14-0(CAS DataBase Reference)
FDA UNII: 2 R6NTQ7Y6G · 2R6NTQ7Y6G
NIST Chemistry Reference: Phthalan(496-14-0)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 227 · H227
Precautionary statements: 210 e-P280a-P370+P378a-P403+P235-P501a · P210e-P280a-P370+P378a-P403+P235-P501a
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Risk Statements: 36 · 36/37/38
Safety Statements: 24 · 24/25-3/9/49
WGK Germany: 3 · 3
HS Code: 29321900 · 29321900
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

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%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
hs_code: 29321900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25-3/9/49
Storage Class: 10 - Combustible liquids
Hazard statements: H227
Precautionary statements: P210e-P280a-P370+P378a-P403+P235-P501a

Chemistry & industry

Applications

UsesPhthalan 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.