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Molecule
1-Butoxy-2,3-Difluorobenzene
CAS: 136239-66-2 · C10H12F2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 136239-66-2
- Molecular Formula
- C10H12F2O
- Molecular Mass
- 186.20 g/mol
Identifiers
CAS Registry Number
136239-66-2
SMILES
CCCCOc1cccc(F)c1F
InChI Key
HYDIPEHDSUNHPA-UHFFFAOYSA-N
InChI
InChI=1S/C10H12F2O/c1-2-3-7-13-9-6-4-5-8(11)10(9)12/h4-6H,2-3,7H2,1H3
Names and Synonyms
- 1-Butoxy-2,3-Difluorobenzene Systematic Name
- Benzene, 1-butoxy-2,3-difluoro- Synonym
- 1-Butoxy-2,3-difluorobenzene Synonym
- 3-Butoxy-1,2-difluorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.20 g/mol | CAS Common Chemistry |
| 186.20099999999994 g/mol | RDKit | |
| 186.201 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=CC(OCCCC)=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C10H12F2O/c1-2-3-7-13-9-6-4-5-8(11)10(9)12/h4-6H,2-3,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HYDIPEHDSUNHPA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Butoxy-2,3-difluorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 3.1437000000000017 | RDKit |
| 3.1437 | RDKit | |
| 3.12 | chempirical lib | |
| Molar Refractivity | 46.76100000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 186.085621444 g/mol | RDKit |
| Boiling Point | 54-56 °C @ 1.0 Torr | CAS Common Chemistry |
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 = 186.20 g/mol. Edit any field — others recompute live.
