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Molecule
(Αs)-2,6-Dichloro-3-Fluoro-Α-Methylbenzenemethanol
CAS: 877397-65-4 · C8H7Cl2FO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 877397-65-4
- Molecular Formula
- C8H7Cl2FO
- Molecular Mass
- 209.05 g/mol
Identifiers
CAS Registry Number
877397-65-4
SMILES
C[C@H](O)c1c(Cl)ccc(F)c1Cl
InChI Key
JAOYKRSASYNDGH-BYPYZUCNSA-N
InChI
InChI=1S/C8H7Cl2FO/c1-4(12)7-5(9)2-3-6(11)8(7)10/h2-4,12H,1H3/t4-/m0/s1
Names and Synonyms
- (Αs)-2,6-Dichloro-3-Fluoro-Α-Methylbenzenemethanol Systematic Name
- Benzenemethanol, 2,6-dichloro-3-fluoro-α-methyl-, (αS)- Synonym
- (αS)-2,6-Dichloro-3-fluoro-α-methylbenzenemethanol Synonym
- (1S)-1-(2,6-Dichloro-3-fluorophenyl)ethanol Synonym
- (S)-1-(2,6-Dichloro-3-fluorophenyl)ethanol Synonym
- (1S)-1-(2,6-Dichloro-3-fluorophenyl)ethan-1-ol Synonym
- (1S)-1-(2,6-Dichloro-3-fluorophenyl)ethanol Synonym
- (1S)-1-(2,6-Dichloro-3-fluorophenyl)ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.05 g/mol | CAS Common Chemistry |
| 209.047 g/mol | RDKit | |
| 209.041 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CC=C(Cl)C(=C1Cl)C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7Cl2FO/c1-4(12)7-5(9)2-3-6(11)8(7)10/h2-4,12H,1H3/t4-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JAOYKRSASYNDGH-BYPYZUCNSA-N | CAS Common Chemistry |
| Name | (αS)-2,6-Dichloro-3-fluoro-α-methylbenzenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 3.1858000000000004 | RDKit |
| 3.1858 | RDKit | |
| 3.18 | chempirical lib | |
| Molar Refractivity | 47.053800000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 207.985798424 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 209.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7Cl2FO.
