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Molecule
1-Chlorodibenzofuran
CAS: 84761-86-4 · C12H7ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 84761-86-4
- Molecular Formula
- C12H7ClO
- Molecular Mass
- 202.64 g/mol
Identifiers
CAS Registry Number
84761-86-4
SMILES
Clc1cccc2oc3ccccc3c12
InChI Key
WRSMJZYBNIAAEE-UHFFFAOYSA-N
InChI
InChI=1S/C12H7ClO/c13-9-5-3-7-11-12(9)8-4-1-2-6-10(8)14-11/h1-7H
Names and Synonyms
- 1-Chlorodibenzofuran Systematic Name
- Dibenzofuran, 1-chloro- Synonym
- 1-Chlorodibenzofuran Synonym
- PCDF 1 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.64 g/mol | CAS Common Chemistry |
| 203.645 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=CC=2OC=3C=CC=CC3C12 | CAS Common Chemistry |
| InChI | InChI=1S/C12H7ClO/c13-9-5-3-7-11-12(9)8-4-1-2-6-10(8)14-11/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=WRSMJZYBNIAAEE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Chlorodibenzofuran | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 13.14 Ų | RDKit |
| LogP | 4.239400000000002 | RDKit |
| 4.2394 | RDKit | |
| Molar Refractivity | 58.73000000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 202.018542524 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 202.64 g/mol. Edit any field — others recompute live.
