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3-Pyrrolidinol, Hydrochloride (1:1), (3R)-
CAS: 104706-47-0 | C4H10ClNO
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
104706-47-0
Molecular Formula:
C4H10ClNO
Molecular Mass:
123.58 g/mol
Names and Synonyms:
3-Pyrrolidinol, Hydrochloride (1:1), (3R)-
3-Pyrrolidinol, hydrochloride (1:1), (3R)-
3-Pyrrolidinol, hydrochloride, (R)-
3-Pyrrolidinol, hydrochloride, (3R)-
(R)-(-)-3-Pyrrolidinol hydrochloride
(R)-(-)-3-Hydroxypyrrolidine hydrochloride
(3R)-3-Hydroxypyrrolidine hydrochloride
(3R)-3-Pyrrolidinol hydrochloride
(R)-3-Hydroxypyrrolidine hydrochloride
(R)-3-Pyrrolidinol hydrochloride
3-(R)-Hydroxypyrrolidine hydrochloride
(R)-Pyrrolidin-3-ol hydrochloride
(3R)-Pyrrolidin-3-ol hydrochloride
(R)-(-)-3-Hydroxypyrrolidine hydrochloride
(R)-3-Hydroxypyrrolidine hydrochloride
Identifiers:
SMILES:
Cl.O[C@@H]1CCNC1
InChI:
InChI=1S/C4H9NO.ClH/c6-4-1-2-5-3-4;/h4-6H,1-3H2;1H/t4-;/m1./s1
Key Properties
Melting Point
106-109 °C @ Solvent: Acetone
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 | 123.58 g/mol | CAS Common Chemistry |
| 123.58300000000001 g/mol | RDKit | |
| 123.04509162 g/mol | RDKit | |
| Canonical SMILES | Cl.OC1CNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H9NO.ClH/c6-4-1-2-5-3-4;/h4-6H,1-3H2;1H/t4-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QPMSJEFZULFYTB-PGMHMLKASA-N | CAS Common Chemistry |
| Melting Point | 106-109 °C @ Solvent: Acetone | CAS Common Chemistry |
| Name | 3-Pyrrolidinol, hydrochloride (1:1), (3R)- | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.26 Ų | RDKit |
| LogP | -0.23759999999999998 | RDKit |
| Molar Refractivity | 30.74149999999999 | RDKit |
