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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 Mass:
118.13 g/mol
Names and Synonyms:
Benzofuran
Benzofuran
2,3-Benzofuran
Coumarone
1-Oxindene
Benzofurfuran
Benzo[b]furan
R 7204
AT 33852
NSC 1255
1-Benzofuran
Identifiers:
SMILES:
c1ccc2occc2c1
InChI:
InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
Key Properties
Boiling Point
174 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
<-18 °C
CAS Common Chemistry
Density
1.09 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.13 g/mol | CAS Common Chemistry |
| 118.13499999999996 g/mol | RDKit | |
| 118.041864812 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.0913 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzofuran | CAS Common Chemistry |
| Boiling Point | 174 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | O1C=CC=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=IANQTJSKSUMEQM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <-18 °C | CAS Common Chemistry |
| Name | Benzofuran | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 13.14 Ų | RDKit |
| LogP | 2.4328000000000003 | RDKit |
| Molar Refractivity | 36.214000000000006 | RDKit |
