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Molecule
5-Bromo-4-Chloro-3-Indolyl Phosphate P-Toluidine Salt
CAS: 6578-06-9 · C15H15BrClN2O4P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6578-06-9
- Molecular Formula
- C15H15BrClN2O4P
- Molecular Mass
- 433.63 g/mol
Identifiers
CAS Registry Number
6578-06-9
SMILES
Cc1ccc(N)cc1.O=P(O)(O)Oc1c[nH]c2ccc(Br)c(Cl)c12
InChI Key
QEIFSLUFHRCVQL-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrClNO4P.C7H9N/c9-4-1-2-5-7(8(4)10)6(3-11-5)15-16(12,13)14;1-6-2-4-7(8)5-3-6/h1-3,11H,(H2,12,13,14);2-5H,8H2,1H3
Names and Synonyms
- 5-Bromo-4-Chloro-3-Indolyl Phosphate P-Toluidine Salt Synonym
- 1H-Indol-3-ol, 5-bromo-4-chloro-, 3-(dihydrogen phosphate), compd. with 4-methylbenzenamine (1:1) Synonym
- Indol-3-ol, 5-bromo-4-chloro-, dihydrogen phosphate (ester), compd. with p-toluidine (1:1) Synonym
- 1H-Indol-3-ol, 5-bromo-4-chloro-, dihydrogen phosphate (ester), compd. with 4-methylbenzenamine (1:1) Synonym
- Indol-3-ol, 5-bromo-4-chloro-, dihydrogen phosphate, compd. with p-toluidine Synonym
- p-Toluidine, compd. with 5-bromo-4-chloroindol-3-ol dihydrogen phosphate (ester) (1:1) Synonym
- Benzenamine, 4-methyl-, compd. with 5-bromo-4-chloro-1H-indol-3-yl dihydrogen phosphate (1:1) Synonym
- 5-Bromo-4-chloro-3-indolol phosphate mono-p-toluidine salt Synonym
- 5-Bromo-4-chloro-3-indolyl phosphate p-toluidine salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 433.63 g/mol | CAS Common Chemistry |
| 433.62600000000015 g/mol | RDKit | |
| 433.626 g/mol | RDKit | |
| 434.631 g/mol | chempirical lib | |
| Canonical SMILES | O=P(O)(O)OC1=CNC=2C=CC(Br)=C(Cl)C12.NC1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6BrClNO4P.C7H9N/c9-4-1-2-5-7(8(4)10)6(3-11-5)15-16(12,13)14;1-6-2-4-7(8)5-3-6/h1-3,11H,(H2,12,13,14);2-5H,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QEIFSLUFHRCVQL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 194-195 °C | CAS Common Chemistry |
| Name | 5-Bromo-4-chloro-3-indolyl phosphate p-toluidine salt | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 108.57000000000002 Ų | RDKit |
| 108.57 Ų | RDKit | |
| 118.37 Ų | chempirical lib | |
| LogP | 4.632520000000002 | RDKit |
| 4.6325 | RDKit | |
| Molar Refractivity | 99.2722 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| Exact Mass | 431.96413337 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 433.63 g/mol. Edit any field — others recompute live.
