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Molecule
1,1-Dichloro-2-Phenylcyclopropane
CAS: 2415-80-7 · C9H8Cl2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2415-80-7
- Molecular Formula
- C9H8Cl2
- Molecular Mass
- 187.07 g/mol
Identifiers
CAS Registry Number
2415-80-7
SMILES
ClC1(Cl)CC1c1ccccc1
InChI Key
WLWFQGXZIDYWQF-UHFFFAOYSA-N
InChI
InChI=1S/C9H8Cl2/c10-9(11)6-8(9)7-4-2-1-3-5-7/h1-5,8H,6H2
Names and Synonyms
- 1,1-Dichloro-2-Phenylcyclopropane Synonym
- 2-Phenyl-1,1-dichlorocyclopropane Synonym
- Benzene, (2,2-dichlorocyclopropyl)- Synonym
- (2,2-Dichlorocyclopropyl)benzene Synonym
- 1,1-Dichloro-2-phenylcyclopropane Synonym
- 2,2-Dichloro-1-phenylcyclopropane Synonym
- (±)-(2,2-Dichlorocyclopropyl)benzene Synonym
- NSC 3003 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.07 g/mol | CAS Common Chemistry |
| 187.06900000000002 g/mol | RDKit | |
| 187.069 g/mol | RDKit | |
| 187.063 g/mol | chempirical lib | |
| Density | 1.23 g/cm³ | CAS Common Chemistry |
| 1.2263 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | ClC1(Cl)CC1C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8Cl2/c10-9(11)6-8(9)7-4-2-1-3-5-7/h1-5,8H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WLWFQGXZIDYWQF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dichloro-2-phenylcyclopropane | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.347800000000002 | RDKit |
| 3.3478 | RDKit | |
| 3.33 | chempirical lib | |
| Molar Refractivity | 48.23700000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 186.000305616 g/mol | RDKit |
| Boiling Point | 114 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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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 = 187.07 g/mol; density = 1.230 g/mL. Edit any field — others recompute live.
