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Molecule
9-Bromo-3-(2-Bromoacetyl)-10,11-Dihydro-5H-Benzo[D]Naphtho[2,3-B]Pyran-8(9H)-One
CAS: 1438383-89-1 · C19H14Br2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1438383-89-1
- Molecular Formula
- C19H14Br2O3
- Molecular Mass
- 450.13 g/mol
Identifiers
CAS Registry Number
1438383-89-1
SMILES
O=C(CBr)c1ccc2c(c1)COc1cc3c(cc1-2)CCC(Br)C3=O
InChI Key
NVSLOKHCHIFJDR-UHFFFAOYSA-N
InChI
InChI=1S/C19H14Br2O3/c20-8-17(22)11-1-3-13-12(5-11)9-24-18-7-14-10(6-15(13)18)2-4-16(21)19(14)23/h1,3,5-7,16H,2,4,8-9H2
Names and Synonyms
- 9-Bromo-3-(2-Bromoacetyl)-10,11-Dihydro-5H-Benzo[D]Naphtho[2,3-B]Pyran-8(9H)-One Systematic Name
- 5H-Benzo[d]naphtho[2,3-b]pyran-8(9H)-one, 9-bromo-3-(2-bromoacetyl)-10,11-dihydro- Synonym
- 9-Bromo-3-(2-bromoacetyl)-10,11-dihydro-5H-benzo[d]naphtho[2,3-b]pyran-8(9H)-one Synonym
- 9-Bromo-3-(2-bromoacetyl)-10,11-dihydro-5H-dibenzo[c,g]chromen-8(9H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 450.13 g/mol | CAS Common Chemistry |
| 450.1260000000002 g/mol | RDKit | |
| 450.126 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=2C3=CC4=C(C=C3OCC2C1)C(=O)C(Br)CC4)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C19H14Br2O3/c20-8-17(22)11-1-3-13-12(5-11)9-24-18-7-14-10(6-15(13)18)2-4-16(21)19(14)23/h1,3,5-7,16H,2,4,8-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NVSLOKHCHIFJDR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 9-Bromo-3-(2-bromoacetyl)-10,11-dihydro-5H-benzo[d]naphtho[2,3-b]pyran-8(9H)-one | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 4.716000000000003 | RDKit |
| 4.716 | RDKit | |
| 4.58 | chempirical lib | |
| Molar Refractivity | 99.70100000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2632 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 447.930968508 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 450.13 g/mol. Edit any field — others recompute live.
