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Molecule
Chlorophosphonazo Iii
CAS: 1914-99-4 · C22H16Cl2N4O14P2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1914-99-4
- Molecular Formula
- C22H16Cl2N4O14P2S2
- Molecular Mass
- 757.37 g/mol
Identifiers
CAS Registry Number
1914-99-4
SMILES
O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O
InChI Key
LMBABJNSZGKTBA-UHFFFAOYSA-N
InChI
InChI=1S/C22H16Cl2N4O14P2S2/c23-10-1-3-12(14(7-10)43(31,32)33)25-27-19-16(45(37,38)39)5-9-6-17(46(40,41)42)20(22(30)18(9)21(19)29)28-26-13-4-2-11(24)8-15(13)44(34,35)36/h1-8,29-30H,(H2,31,32,33)(H2,34,35,36)(H,37,38,39)(H,40,41,42)
Names and Synonyms
- Chlorophosphonazo Iii Common Name
- 2,7-Naphthalenedisulfonic acid, 3,6-bis[2-(4-chloro-2-phosphonophenyl)diazenyl]-4,5-dihydroxy- Synonym
- 2,7-Naphthalenedisulfonic acid, 3,6-bis[(4-chloro-2-phosphonophenyl)azo]-4,5-dihydroxy- Synonym
- 3,6-Bis[2-(4-chloro-2-phosphonophenyl)diazenyl]-4,5-dihydroxy-2,7-naphthalenedisulfonic acid Synonym
- Chlorophosphonazo III Synonym
- Dichlorophosphonazo III Synonym
- Chlorphosphonazo III Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 757.37 g/mol | CAS Common Chemistry |
| 757.3720000000004 g/mol | RDKit | |
| 757.372 g/mol | RDKit | |
| 757.352 g/mol | chempirical lib | |
| Canonical SMILES | O=P(O)(O)C1=CC(Cl)=CC=C1N=NC2=C(O)C=3C(O)=C(N=NC4=CC=C(Cl)C=C4P(=O)(O)O)C(=CC3C=C2S(=O)(=O)O)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C22H16Cl2N4O14P2S2/c23-10-1-3-12(14(7-10)43(31,32)33)25-27-19-16(45(37,38)39)5-9-6-17(46(40,41)42)20(22(30)18(9)21(19)29)28-26-13-4-2-11(24)8-15(13)44(34,35)36/h1-8,29-30H,(H2,31,32,33)(H2,34,35,36)(H,37,38,39)(H,40,41,42) | CAS Common Chemistry |
| InChI Key | InChIKey=LMBABJNSZGKTBA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Chlorophosphonazo III | CAS Common Chemistry |
| Heavy Atom Count | 46 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 313.7 Ų | RDKit |
| LogP | 4.488000000000005 | RDKit |
| 4.488 | RDKit | |
| Molar Refractivity | 161.51899999999998 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 755.895671812 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 |
|---|
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 = 757.37 g/mol. Edit any field — others recompute live.
