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Molecule
Tetradecylphosphonic Acid
CAS: 4671-75-4 · C14H31O3P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4671-75-4
- Molecular Formula
- C14H31O3P
- Molecular Mass
- 278.37 g/mol
Identifiers
CAS Registry Number
4671-75-4
SMILES
CCCCCCCCCCCCCCP(=O)(O)O
InChI Key
BVQJQTMSTANITJ-UHFFFAOYSA-N
InChI
InChI=1S/C14H31O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(15,16)17/h2-14H2,1H3,(H2,15,16,17)
Names and Synonyms
- Tetradecylphosphonic Acid Common Name
- Phosphonic acid, P-tetradecyl- Synonym
- Phosphonic acid, tetradecyl- Synonym
- P-Tetradecylphosphonic acid Synonym
- 1-Tetradecanephosphonic acid Synonym
- n-Tetradecylphosphonic acid Synonym
- Tetradecylphosphonic acid Synonym
- Tetradecanephosphonic acid Synonym
- TDPA Synonym
- 1-Tetradecylphosphonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 278.37 g/mol | CAS Common Chemistry |
| 278.37299999999993 g/mol | RDKit | |
| 278.373 g/mol | RDKit | |
| Canonical SMILES | O=P(O)(O)CCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H31O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(15,16)17/h2-14H2,1H3,(H2,15,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=BVQJQTMSTANITJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 97-98 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | Tetradecylphosphonic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 4.865200000000007 | RDKit |
| 4.8652 | RDKit | |
| 5.26 | chempirical lib | |
| Molar Refractivity | 77.98910000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 278.201081482 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 278.37 g/mol. Edit any field — others recompute live.
