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Molecule
2,7-Dichloro-Α-[(Dibutylamino)Methyl]-9H-Fluorene-4-Methanol
CAS: 69759-61-1 · C23H29Cl2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 69759-61-1
- Molecular Formula
- C23H29Cl2NO
- Molecular Mass
- 406.40 g/mol
Identifiers
CAS Registry Number
69759-61-1
SMILES
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1C2
InChI Key
DALUOHFKVYCDCW-UHFFFAOYSA-N
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
Names and Synonyms
- 2,7-Dichloro-Α-[(Dibutylamino)Methyl]-9H-Fluorene-4-Methanol Systematic Name
- 9H-Fluorene-4-methanol, 2,7-dichloro-α-[(dibutylamino)methyl]- Synonym
- 2,7-Dichloro-α-[(dibutylamino)methyl]-9H-fluorene-4-methanol Synonym
- 2-(Dibutylamino)-1-(2,7-dichloro-9H-fluoren-4-yl)ethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 406.40 g/mol | CAS Common Chemistry |
| 406.3970000000001 g/mol | RDKit | |
| 406.397 g/mol | RDKit | |
| 406.391 g/mol | chempirical lib | |
| 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 |
| 23.24 Ų | chempirical lib | |
| LogP | 6.500200000000007 | RDKit |
| 6.5002 | RDKit | |
| 6.82 | chempirical lib | |
| Molar Refractivity | 115.91980000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4783 | RDKit |
| 0.48 | chempirical lib | |
| Exact Mass | 405.162619908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 406.40 g/mol. Edit any field — others recompute live.
