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Molecule
2-[(6-Oxido-6H-Dibenz[C,E][1,2]Oxaphosphorin-6-Yl)Methyl]Butanedioic Acid
CAS: 63562-33-4 · C17H15O6P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 63562-33-4
- Molecular Formula
- C17H15O6P
- Molecular Mass
- 346.28 g/mol
Identifiers
CAS Registry Number
63562-33-4
SMILES
O=C(O)CC(CP1(=O)Oc2ccccc2-c2ccccc21)C(=O)O
InChI Key
XZAXQWXHBDKYJI-UHFFFAOYSA-N
InChI
InChI=1S/C17H15O6P/c18-16(19)9-11(17(20)21)10-24(22)15-8-4-2-6-13(15)12-5-1-3-7-14(12)23-24/h1-8,11H,9-10H2,(H,18,19)(H,20,21)
Names and Synonyms
- 2-[(6-Oxido-6H-Dibenz[C,E][1,2]Oxaphosphorin-6-Yl)Methyl]Butanedioic Acid Systematic Name
- Butanedioic acid, 2-[(6-oxido-6H-dibenz[c,e][1,2]oxaphosphorin-6-yl)methyl]- Synonym
- Butanedioic acid, (6H-dibenz[c,e][1,2]oxaphosphorin-6-ylmethyl)-, P-oxide Synonym
- Butanedioic acid, [(6-oxido-6H-dibenz[c,e][1,2]oxaphosphorin-6-yl)methyl]- Synonym
- 6H-Dibenz[c,e][1,2]oxaphosphorin, butanedioic acid deriv. Synonym
- 2-[(6-Oxido-6H-dibenz[c,e][1,2]oxaphosphorin-6-yl)methyl]butanedioic acid Synonym
- Ukanol RD Synonym
- 9,10-Dihydro-9-oxa-10-phosphaphenanthren-10-oxide itaconic acid adduct Synonym
- M-Acid Synonym
- M-Acid (carboxylic acid) Synonym
- ZB 101 Synonym
- DDP Synonym
- 10-(9,10-Dihydro-9-oxa-10-phosphaphenanthrene-10-oxide)-2-methylbutanedicarboxylic acid Synonym
- Lunastab DDP Synonym
- DDP Flame Retardant Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 346.28 g/mol | CAS Common Chemistry |
| 346.2750000000001 g/mol | RDKit | |
| 346.275 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(C(=O)O)CP1(=O)OC=2C=CC=CC2C=3C=CC=CC31 | CAS Common Chemistry |
| InChI | InChI=1S/C17H15O6P/c18-16(19)9-11(17(20)21)10-24(22)15-8-4-2-6-13(15)12-5-1-3-7-14(12)23-24/h1-8,11H,9-10H2,(H,18,19)(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=XZAXQWXHBDKYJI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 191-192 °C | CAS Common Chemistry |
| Name | 2-[(6-Oxido-6H-dibenz[c,e][1,2]oxaphosphorin-6-yl)methyl]butanedioic acid | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 100.89999999999999 Ų | RDKit |
| 100.9 Ų | RDKit | |
| LogP | 2.8249000000000004 | RDKit |
| 2.8249 | RDKit | |
| Molar Refractivity | 87.99210000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1765 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 346.06062483 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 346.28 g/mol. Edit any field — others recompute live.
