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1-Benzofuran
CAS: 271-89-6 | C8H6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
271-89-6
Molecular Formula:
C8H6O
Molecular Weight:
118.13499999999996 g/mol
Names and Synonyms:
1-Benzofuran
Benzofuran
Benzofuran
2,3-Benzofuran
Coumarone
1-Oxindene
Benzofurfuran
Benzo[b]furan
R 7204
AT 33852
NSC 1255
Identifiers:
SMILES:
c1ccc2occc2c1
InChI:
InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 118.13499999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 118.041864812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 13.14 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.4328000000000003 | RDKit |
| molecular_mass | 118.13 g/mol | Legacy Database |
| density | 1.09 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Benzofuran None | Legacy Database |
| cas-boiling-point | 174 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | O1C=CC=2C=CC=CC12 None | Legacy Database |
| cas-density | 1.0913 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H None | Legacy Database |
| cas-inchi-key | InChIKey=IANQTJSKSUMEQM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | <-18 °C None | Legacy Database |
| cas-name | Benzofuran None | Legacy Database |
| wikipedia-name | Benzofuran None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.214000000000006 | RDKit |
