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Molecule
2-(6-Oxido-6H-Dibenz[C,E][1,2]Oxaphosphorin-6-Yl)-1,4-Benzenediol
CAS: 99208-50-1 · C18H13O4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 99208-50-1
- Molecular Formula
- C18H13O4P
- Molecular Mass
- 324.27 g/mol
Identifiers
CAS Registry Number
99208-50-1
SMILES
O=P1(c2cc(O)ccc2O)Oc2ccccc2-c2ccccc21
InChI Key
KMRIWYPVRWEWRG-UHFFFAOYSA-N
InChI
InChI=1S/C18H13O4P/c19-12-9-10-15(20)18(11-12)23(21)17-8-4-2-6-14(17)13-5-1-3-7-16(13)22-23/h1-11,19-20H
Names and Synonyms
- 2-(6-Oxido-6H-Dibenz[C,E][1,2]Oxaphosphorin-6-Yl)-1,4-Benzenediol Systematic Name
- 10-(2,5-Dihydroxyphenyl)-10-hydro-9-oxa-10-phosphaphenanthrene-10-oxide Synonym
- 1,4-Benzenediol, 2-(6-oxido-6H-dibenz[c,e][1,2]oxaphosphorin-6-yl)- Synonym
- 1,4-Benzenediol, 2-(6H-dibenz[c,e][1,2]oxaphosphorin-6-yl)-, P-oxide Synonym
- 6H-Dibenz[c,e][1,2]oxaphosphorin, 1,4-benzenediol deriv. Synonym
- 2-(6-Oxido-6H-dibenz[c,e][1,2]oxaphosphorin-6-yl)-1,4-benzenediol Synonym
- HCA-HQ Synonym
- 10-(2′,5′-Dihydroxyphenyl)-9,10-dihydro-9-oxa-10-phosphaphenanthrene 10-oxide Synonym
- PHQ Synonym
- 10-(2,5-Dihydroxyphenyl)-9,10-dihydro-9-oxa-10-phosphaphenanthrene 10-oxide Synonym
- Sanko HCA-HQ Synonym
- DOPO-HQ Synonym
- ODOPB Synonym
- 10-(2,5-Dihydroxyphenyl)-10H-9-oxa-10-phosphaphenanthren-10-oxide Synonym
- HCA-HQ-HS Synonym
- DOPO-BQ Synonym
- 10-(2,5-Dihydroxyphenyl)-10H-9-oxa-10-phosphaphenanthrene 10-oxide Synonym
- 10-(2,5-Dihydroxyphenyl)-9-oxa-10-phosphaphenanthrene 10-oxide Synonym
- 10-(2,5-Dihydroxylphenyl)-9,10-dihydro-9-oxa-10-phosphaphenanthrene 10-oxide Synonym
- 10-(2,5-Dihydroxyphenyl)-9,10-dihydro-9-oxa-10-phenanthrene-10-oxide Synonym
- HCA-HQ-HST Synonym
- 2-(6-Oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzene-1,4-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 324.27 g/mol | CAS Common Chemistry |
| 324.27200000000005 g/mol | RDKit | |
| 324.272 g/mol | RDKit | |
| Canonical SMILES | O=P1(OC=2C=CC=CC2C=3C=CC=CC31)C4=CC(O)=CC=C4O | CAS Common Chemistry |
| InChI | InChI=1S/C18H13O4P/c19-12-9-10-15(20)18(11-12)23(21)17-8-4-2-6-14(17)13-5-1-3-7-16(13)22-23/h1-11,19-20H | CAS Common Chemistry |
| InChI Key | InChIKey=KMRIWYPVRWEWRG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 244-245 °C | CAS Common Chemistry |
| Name | 2-(6-Oxido-6H-dibenz[c,e][1,2]oxaphosphorin-6-yl)-1,4-benzenediol | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 3.3861000000000017 | RDKit |
| 3.3861 | RDKit | |
| Molar Refractivity | 89.1521 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 324.05514552600005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 324.27 g/mol. Edit any field — others recompute live.
