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Benzoylcyclopropane
CAS: 3481-02-5 | C10H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3481-02-5
Molecular Formula:
C10H10O
Molecular Weight:
146.18899999999994 g/mol
Names and Synonyms:
Benzoylcyclopropane
Methanone, cyclopropylphenyl-
Ketone, cyclopropyl phenyl
Cyclopropylphenylmethanone
Cyclopropyl phenyl ketone
Benzoylcyclopropane
Phenyl cyclopropyl ketone
NSC 10743
Identifiers:
SMILES:
O=C(c1ccccc1)C1CC1
InChI:
InChI=1S/C10H10O/c11-10(9-6-7-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.18899999999994 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.07316494 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.2793 | RDKit |
| molecular_mass | 146.19 g/mol | Legacy Database |
| density | 1.05 g/cm³ | Legacy Database |
| cas-boiling-point | 122 °C None | Legacy Database |
| cas-canonical-smile | O=C(C=1C=CC=CC1)C2CC2 None | Legacy Database |
| cas-density | 1.0453 g/cm3 @ Temp: 26 °C None | Legacy Database |
| cas-inchi | InChI=1S/C10H10O/c11-10(9-6-7-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2 None | Legacy Database |
| cas-inchi-key | InChIKey=PJRHFTYXYCVOSJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -7.9 °C None | Legacy Database |
| cas-name | Benzoylcyclopropane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.496500000000026 | RDKit |
