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Molecule
Benzoic Acid, 4-[2-(1-Piperidinyl)Ethoxy]-, Hydrochloride (1:1)
CAS: 84449-80-9 · C14H20ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 84449-80-9
- Molecular Formula
- C14H20ClNO3
- Molecular Mass
- 285.77 g/mol
Identifiers
CAS Registry Number
84449-80-9
SMILES
Cl.O=C(O)c1ccc(OCCN2CCCCC2)cc1
InChI Key
CMVTYSMYHSVDIU-UHFFFAOYSA-N
InChI
InChI=1S/C14H19NO3.ClH/c16-14(17)12-4-6-13(7-5-12)18-11-10-15-8-2-1-3-9-15;/h4-7H,1-3,8-11H2,(H,16,17);1H
Names and Synonyms
- Benzoic Acid, 4-[2-(1-Piperidinyl)Ethoxy]-, Hydrochloride (1:1) Systematic Name
- Benzoic acid, 4-[2-(1-piperidinyl)ethoxy]-, hydrochloride (1:1) Synonym
- Benzoic acid, 4-[2-(1-piperidinyl)ethoxy]-, hydrochloride Synonym
- 4-(2-Piperidinoethoxy)benzoic acid hydrochloride Synonym
- 4-[2-(1-Piperidinyl)ethoxy]benzoic acid hydrochloride Synonym
- 1-(2-(4-Carboxyphenoxy)ethyl)piperidin-1-ium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 285.77 g/mol | CAS Common Chemistry |
| 285.77099999999996 g/mol | RDKit | |
| 285.771 g/mol | RDKit | |
| 285.768 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)C1=CC=C(OCCN2CCCCC2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H19NO3.ClH/c16-14(17)12-4-6-13(7-5-12)18-11-10-15-8-2-1-3-9-15;/h4-7H,1-3,8-11H2,(H,16,17);1H | CAS Common Chemistry |
| InChI Key | InChIKey=CMVTYSMYHSVDIU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 276-277 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Benzoic acid, 4-[2-(1-piperidinyl)ethoxy]-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.77 Ų | RDKit |
| 49.54 Ų | chempirical lib | |
| LogP | 2.6713000000000013 | RDKit |
| 2.6713 | RDKit | |
| Molar Refractivity | 76.43530000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 285.11317118 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 285.77 g/mol. Edit any field — others recompute live.
