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Molecule
Diethyl P-[(4-Bromophenyl)Methyl]Phosphonate
CAS: 38186-51-5 · C11H16BrO3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 38186-51-5
- Molecular Formula
- C11H16BrO3P
- Molecular Mass
- 307.12 g/mol
Identifiers
CAS Registry Number
38186-51-5
SMILES
CCOP(=O)(Cc1ccc(Br)cc1)OCC
InChI Key
IPTXXSZUISGKCJ-UHFFFAOYSA-N
InChI
InChI=1S/C11H16BrO3P/c1-3-14-16(13,15-4-2)9-10-5-7-11(12)8-6-10/h5-8H,3-4,9H2,1-2H3
Names and Synonyms
- Diethyl P-[(4-Bromophenyl)Methyl]Phosphonate Synonym
- Phosphonic acid, P-[(4-bromophenyl)methyl]-, diethyl ester Synonym
- Phosphonic acid, [(4-bromophenyl)methyl]-, diethyl ester Synonym
- Diethyl P-[(4-bromophenyl)methyl]phosphonate Synonym
- Diethyl (4-bromophenyl)methanephosphonate Synonym
- Diethyl p-bromobenzylphosphonate Synonym
- Diethyl 4-bromobenzylphosphonate Synonym
- Diethyl (4-bromophenyl)methylphosphonate Synonym
- (4-Bromobenzyl)phosphonic acid diethyl ester Synonym
- 1-Bromo-4-(diethoxyphosphorylmethyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 307.12 g/mol | CAS Common Chemistry |
| 307.1240000000001 g/mol | RDKit | |
| 307.124 g/mol | RDKit | |
| Canonical SMILES | O=P(OCC)(OCC)CC1=CC=C(Br)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H16BrO3P/c1-3-14-16(13,15-4-2)9-10-5-7-11(12)8-6-10/h5-8H,3-4,9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IPTXXSZUISGKCJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethyl P-[(4-bromophenyl)methyl]phosphonate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 4.215200000000004 | RDKit |
| 4.2152 | RDKit | |
| Molar Refractivity | 68.70450000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 306.002043102 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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.
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MW = 307.12 g/mol. Edit any field — others recompute live.
