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Molecule
Chlorobenzene-D5
CAS: 3114-55-4 · C6H5Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3114-55-4
- Molecular Formula
- C6H5Cl
- Molecular Mass
- 117.59 g/mol
Identifiers
CAS Registry Number
3114-55-4
SMILES
[2H]c1c([2H])c([2H])c(Cl)c([2H])c1[2H]
InChI Key
MVPPADPHJFYWMZ-RALIUCGRSA-N
InChI
InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H/i1D,2D,3D,4D,5D
Names and Synonyms
- Chlorobenzene-D5 Synonym
- Benzene-1,2,3,4,5-d5, 6-chloro- Synonym
- Benzene-d5, chloro- Synonym
- 6-Chlorobenzene-1,2,3,4,5-d5 Synonym
- Chlorobenzene-d5 Synonym
- Perdeuteriochlorobenzene Synonym
- Chloropentadeuterobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 117.59 g/mol | CAS Common Chemistry |
| 117.58950888999998 g/mol | RDKit | |
| 117.03936156999998 g/mol | RDKit | |
| 117.5895 g/mol | RDKit | |
| Canonical SMILES | ClC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H/i1D,2D,3D,4D,5D | CAS Common Chemistry |
| InChI Key | InChIKey=MVPPADPHJFYWMZ-RALIUCGRSA-N | CAS Common Chemistry |
| Name | Chlorobenzene-d5 | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.34 | RDKit |
| Molar Refractivity | 31.451999999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 112.556 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 117.59 g/mol. Edit any field — others recompute live.
