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2-Thiophenemethanol
CAS: 636-72-6 | C5H6OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
636-72-6
Molecular Formula:
C5H6OS
Molecular Weight:
114.16899999999998 g/mol
Names and Synonyms:
2-Thiophenemethanol
NSC 89695
(Thiophen-2-yl)methanol
2-Thienylcarbinol
2-Thienylmethyl alcohol
2-Thienylmethanol
2-Thenyl alcohol
2-(Hydroxymethyl)thiophene
2-Thiophenemethanol
Identifiers:
SMILES:
OCc1cccs1
InChI:
InChI=1S/C5H6OS/c6-4-5-2-1-3-7-5/h1-3,6H,4H2
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 | 114.16899999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 114.013935812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.2404 | RDKit |
| molecular_mass | 114.17 g/mol | Legacy Database |
| density | 1.21 g/cm³ | Legacy Database |
| cas-boiling-point | 207 °C None | Legacy Database |
| cas-canonical-smile | OCC=1SC=CC1 None | Legacy Database |
| cas-density | 1.2147 g/cm3 @ Temp: 14.5 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H6OS/c6-4-5-2-1-3-7-5/h1-3,6H,4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ZPHGMBGIFODUMF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 28-30 °C None | Legacy Database |
| cas-name | 2-Thiophenemethanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.24179999999999 | RDKit |
