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Molecule
P-(Hydroxymethyl)-P-Phenylphosphinic Acid
CAS: 61451-78-3 · C7H9O3P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 61451-78-3
- Molecular Formula
- C7H9O3P
- Molecular Mass
- 172.12 g/mol
Identifiers
CAS Registry Number
61451-78-3
SMILES
O=P(O)(CO)c1ccccc1
InChI Key
SYBJZXZBVFWDAO-UHFFFAOYSA-N
InChI
InChI=1S/C7H9O3P/c8-6-11(9,10)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,9,10)
Names and Synonyms
- P-(Hydroxymethyl)-P-Phenylphosphinic Acid Common Name
- Phosphinic acid, P-(hydroxymethyl)-P-phenyl- Synonym
- Phosphinic acid, (hydroxymethyl)phenyl- Synonym
- P-(Hydroxymethyl)-P-phenylphosphinic acid Synonym
- Hydroxymethyl(phenyl)phosphinic acid Synonym
- (Hydroxymethyl)phenyl phosphinate Synonym
- HMPPA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.12 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=P(O)(C=1C=CC=CC1)CO | CAS Common Chemistry |
| InChI | InChI=1S/C7H9O3P/c8-6-11(9,10)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=SYBJZXZBVFWDAO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138-139 °C | CAS Common Chemistry |
| Name | P-(Hydroxymethyl)-P-phenylphosphinic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 0.5320999999999999 | RDKit |
| 0.5321 | RDKit | |
| Molar Refractivity | 42.98710000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 172.028930778 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 |
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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 = 172.12 g/mol. Edit any field — others recompute live.
