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Molecule
4-Butoxy-2,3-Difluorophenol
CAS: 136239-68-4 · C10H12F2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 136239-68-4
- Molecular Formula
- C10H12F2O2
- Molecular Mass
- 202.20 g/mol
Identifiers
CAS Registry Number
136239-68-4
SMILES
CCCCOc1ccc(O)c(F)c1F
InChI Key
HQFTTYLLNVHBGT-UHFFFAOYSA-N
InChI
InChI=1S/C10H12F2O2/c1-2-3-6-14-8-5-4-7(13)9(11)10(8)12/h4-5,13H,2-3,6H2,1H3
Names and Synonyms
- 4-Butoxy-2,3-Difluorophenol Systematic Name
- Phenol, 4-butoxy-2,3-difluoro- Synonym
- 4-Butoxy-2,3-difluorophenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.20 g/mol | CAS Common Chemistry |
| 202.19999999999996 g/mol | RDKit | |
| 202.2 g/mol | RDKit | |
| Canonical SMILES | FC1=C(F)C(OCCCC)=CC=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C10H12F2O2/c1-2-3-6-14-8-5-4-7(13)9(11)10(8)12/h4-5,13H,2-3,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HQFTTYLLNVHBGT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Butoxy-2,3-difluorophenol | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 2.8493000000000017 | RDKit |
| 2.8493 | RDKit | |
| 2.83 | chempirical lib | |
| Molar Refractivity | 48.42580000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 202.080536064 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 202.20 g/mol. Edit any field — others recompute live.
