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2,7-Dichloro-Α-[(Dibutylamino)Methyl]-9H-Fluorene-4-Methanol
CAS: 69759-61-1 | C23H29Cl2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
69759-61-1
Molecular Formula:
C23H29Cl2NO
Molecular Mass:
406.40 g/mol
Names and Synonyms:
2,7-Dichloro-Α-[(Dibutylamino)Methyl]-9H-Fluorene-4-Methanol
9H-Fluorene-4-methanol, 2,7-dichloro-α-[(dibutylamino)methyl]-
2,7-Dichloro-α-[(dibutylamino)methyl]-9H-fluorene-4-methanol
2-(Dibutylamino)-1-(2,7-dichloro-9H-fluoren-4-yl)ethanol
Identifiers:
SMILES:
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1C2
InChI:
InChI=1S/C23H29Cl2NO/c1-3-5-9-26(10-6-4-2)15-22(27)21-14-19(25)13-17-11-16-12-18(24)7-8-20(16)23(17)21/h7-8,12-14,22,27H,3-6,9-11,15H2,1-2H3
Key Properties
Melting Point
79-81 °C @ Solvent: Acetone
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 406.40 g/mol | CAS Common Chemistry |
| 406.3970000000001 g/mol | RDKit | |
| 405.162619908 g/mol | RDKit | |
| Canonical SMILES | ClC=1C=CC2=C(C1)CC=3C=C(Cl)C=C(C23)C(O)CN(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C23H29Cl2NO/c1-3-5-9-26(10-6-4-2)15-22(27)21-14-19(25)13-17-11-16-12-18(24)7-8-20(16)23(17)21/h7-8,12-14,22,27H,3-6,9-11,15H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DALUOHFKVYCDCW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79-81 °C @ Solvent: Acetone | CAS Common Chemistry |
| Name | 2,7-Dichloro-α-[(dibutylamino)methyl]-9H-fluorene-4-methanol | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 23.47 Ų | RDKit |
| LogP | 6.500200000000007 | RDKit |
| Molar Refractivity | 115.91980000000005 | RDKit |
