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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 Mass:
114.17 g/mol
Names and Synonyms:
2-Thiophenemethanol
2-Thiophenemethanol
2-(Hydroxymethyl)thiophene
2-Thenyl alcohol
2-Thienylmethanol
2-Thienylmethyl alcohol
2-Thienylcarbinol
(Thiophen-2-yl)methanol
NSC 89695
Identifiers:
SMILES:
OCc1cccs1
InChI:
InChI=1S/C5H6OS/c6-4-5-2-1-3-7-5/h1-3,6H,4H2
Key Properties
Boiling Point
207 °C
CAS Common Chemistry
Melting Point
28-30 °C
CAS Common Chemistry
Density
1.21 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 | 114.17 g/mol | CAS Common Chemistry |
| 114.16899999999998 g/mol | RDKit | |
| 114.013935812 g/mol | RDKit | |
| Density | 1.21 g/cm³ | CAS Common Chemistry |
| 1.2147 g/cm3 @ Temp: 14.5 °C | CAS Common Chemistry | |
| Boiling Point | 207 °C | CAS Common Chemistry |
| Canonical SMILES | OCC=1SC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H6OS/c6-4-5-2-1-3-7-5/h1-3,6H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZPHGMBGIFODUMF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 28-30 °C | CAS Common Chemistry |
| Name | 2-Thiophenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.2404 | RDKit |
| Molar Refractivity | 30.24179999999999 | RDKit |
