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Molecule
(3S)-3-[4-[(2-Chloro-5-Iodophenyl)Methyl]Phenoxy]Tetrahydrofuran
CAS: 915095-94-2 · C17H16ClIO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 915095-94-2
- Molecular Formula
- C17H16ClIO2
- Molecular Mass
- 414.67 g/mol
Identifiers
CAS Registry Number
915095-94-2
SMILES
Clc1ccc(I)cc1Cc1ccc(O[C@H]2CCOC2)cc1
InChI Key
YLUHNGIWRCCQMQ-INIZCTEOSA-N
InChI
InChI=1S/C17H16ClIO2/c18-17-6-3-14(19)10-13(17)9-12-1-4-15(5-2-12)21-16-7-8-20-11-16/h1-6,10,16H,7-9,11H2/t16-/m0/s1
Names and Synonyms
- (3S)-3-[4-[(2-Chloro-5-Iodophenyl)Methyl]Phenoxy]Tetrahydrofuran Synonym
- Furan, 3-[4-[(2-chloro-5-iodophenyl)methyl]phenoxy]tetrahydro-, (3S)- Synonym
- (3S)-3-[4-[(2-Chloro-5-iodophenyl)methyl]phenoxy]tetrahydrofuran Synonym
- (S)-3-(4-(2-Chloro-5-iodobenzyl)phenoxy)tetrahydrofuran Synonym
- (3S)-3-[4-[(2-Chloro-5-iodophenyl)methyl]phenoxy]oxolane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 414.67 g/mol | CAS Common Chemistry |
| 414.6700000000002 g/mol | RDKit | |
| 414.667 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(I)C=C1CC2=CC=C(OC3COCC3)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H16ClIO2/c18-17-6-3-14(19)10-13(17)9-12-1-4-15(5-2-12)21-16-7-8-20-11-16/h1-6,10,16H,7-9,11H2/t16-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YLUHNGIWRCCQMQ-INIZCTEOSA-N | CAS Common Chemistry |
| Name | (3S)-3-[4-[(2-Chloro-5-iodophenyl)methyl]phenoxy]tetrahydrofuran | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 4.703100000000004 | RDKit |
| 4.7031 | RDKit | |
| 4.91 | chempirical lib | |
| Molar Refractivity | 93.26900000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 413.98835543199993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 414.67 g/mol. Edit any field — others recompute live.
