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Molecule
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
Identifiers
CAS Registry Number
104706-47-0
SMILES
Cl.O[C@@H]1CCNC1
InChI Key
QPMSJEFZULFYTB-PGMHMLKASA-N
InChI
InChI=1S/C4H9NO.ClH/c6-4-1-2-5-3-4;/h4-6H,1-3H2;1H/t4-;/m1./s1
Names and Synonyms
- 3-Pyrrolidinol, Hydrochloride (1:1), (3R)- Systematic Name
- 3-Pyrrolidinol, hydrochloride (1:1), (3R)- Synonym
- 3-Pyrrolidinol, hydrochloride, (R)- Synonym
- 3-Pyrrolidinol, hydrochloride, (3R)- Synonym
- (R)-(-)-3-Pyrrolidinol hydrochloride Synonym
- (R)-(-)-3-Hydroxypyrrolidine hydrochloride Synonym
- (3R)-3-Hydroxypyrrolidine hydrochloride Synonym
- (3R)-3-Pyrrolidinol hydrochloride Synonym
- (R)-3-Hydroxypyrrolidine hydrochloride Synonym
- (R)-3-Pyrrolidinol hydrochloride Synonym
- 3-(R)-Hydroxypyrrolidine hydrochloride Synonym
- (R)-Pyrrolidin-3-ol hydrochloride Synonym
- (3R)-Pyrrolidin-3-ol hydrochloride Synonym
- (R)-(-)-3-Hydroxypyrrolidine hydrochloride Synonym
- (R)-3-Hydroxypyrrolidine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 123.58 g/mol | CAS Common Chemistry |
| 123.58300000000001 g/mol | RDKit | |
| 123.583 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 |
| -0.2376 | RDKit | |
| Molar Refractivity | 30.74149999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 123.04509162 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 123.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H10ClNO.
