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Molecule
(1S,4S)-1,4-Bis(4-Chloro-2-Fluoro-5-Nitrophenyl)-1,4-Butanediol
CAS: 1292836-20-4 · C16H12Cl2F2N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1292836-20-4
- Molecular Formula
- C16H12Cl2F2N2O6
- Molecular Mass
- 437.18 g/mol
Identifiers
CAS Registry Number
1292836-20-4
SMILES
O=[N+]([O-])c1cc([C@@H](O)CC[C@H](O)c2cc([N+](=O)[O-])c(Cl)cc2F)c(F)cc1Cl
InChI Key
CAXZNRBDCSSKBX-HOTGVXAUSA-N
InChI
InChI=1S/C16H12Cl2F2N2O6/c17-9-5-11(19)7(3-13(9)21(25)26)15(23)1-2-16(24)8-4-14(22(27)28)10(18)6-12(8)20/h3-6,15-16,23-24H,1-2H2/t15-,16-/m0/s1
Names and Synonyms
- (1S,4S)-1,4-Bis(4-Chloro-2-Fluoro-5-Nitrophenyl)-1,4-Butanediol Synonym
- 1,4-Butanediol, 1,4-bis(4-chloro-2-fluoro-5-nitrophenyl)-, (1S,4S)- Synonym
- (1S,4S)-1,4-Bis(4-chloro-2-fluoro-5-nitrophenyl)-1,4-butanediol Synonym
- (1S,4S)-1,4-Bis(4-chloro-2-fluoro-5-nitrophenyl)butane-1,4-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 437.18 g/mol | CAS Common Chemistry |
| 437.18200000000013 g/mol | RDKit | |
| 437.182 g/mol | RDKit | |
| 437.176 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC(=C(F)C=C1Cl)C(O)CCC(O)C=2C=C(C(Cl)=CC2F)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C16H12Cl2F2N2O6/c17-9-5-11(19)7(3-13(9)21(25)26)15(23)1-2-16(24)8-4-14(22(27)28)10(18)6-12(8)20/h3-6,15-16,23-24H,1-2H2/t15-,16-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CAXZNRBDCSSKBX-HOTGVXAUSA-N | CAS Common Chemistry |
| Name | (1S,4S)-1,4-Bis(4-chloro-2-fluoro-5-nitrophenyl)-1,4-butanediol | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 126.74000000000001 Ų | RDKit |
| 126.74 Ų | RDKit | |
| 117.06 Ų | chempirical lib | |
| LogP | 4.635200000000002 | RDKit |
| 4.6352 | RDKit | |
| Molar Refractivity | 95.28240000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 436.004047904 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| 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 = 437.18 g/mol. Edit any field — others recompute live.
