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(4-Bromophenyl)Cyclopropylmethanone
CAS: 6952-89-2 | C10H9BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6952-89-2
Molecular Formula:
C10H9BrO
Molecular Mass:
225.08 g/mol
Names and Synonyms:
(4-Bromophenyl)Cyclopropylmethanone
Methanone, (4-bromophenyl)cyclopropyl-
Ketone, p-bromophenyl cyclopropyl
(4-Bromophenyl)cyclopropylmethanone
p-Bromophenyl cyclopropyl ketone
4-Bromophenyl cyclopropyl ketone
Cyclopropyl 4-bromophenyl ketone
NSC 70846
Identifiers:
SMILES:
O=C(c1ccc(Br)cc1)C1CC1
InChI:
InChI=1S/C10H9BrO/c11-9-5-3-8(4-6-9)10(12)7-1-2-7/h3-7H,1-2H2
Key Properties
Boiling Point
108-110 °C @ Press: 4-5 Torr
CAS Common Chemistry
Melting Point
41-43 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.08 g/mol | CAS Common Chemistry |
| 225.08499999999998 g/mol | RDKit | |
| 223.983677008 g/mol | RDKit | |
| Boiling Point | 108-110 °C @ Press: 4-5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(Br)C=C1)C2CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9BrO/c11-9-5-3-8(4-6-9)10(12)7-1-2-7/h3-7H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QTHHOINSCNBYQO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41-43 °C | CAS Common Chemistry |
| Name | (4-Bromophenyl)cyclopropylmethanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.041800000000001 | RDKit |
| Molar Refractivity | 51.19650000000002 | RDKit |
