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Molecule
(4-Bromophenyl)Cyclopropylmethanone
CAS: 6952-89-2 · C10H9BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6952-89-2
- Molecular Formula
- C10H9BrO
- Molecular Mass
- 225.08 g/mol
Identifiers
CAS Registry Number
6952-89-2
SMILES
O=C(c1ccc(Br)cc1)C1CC1
InChI Key
QTHHOINSCNBYQO-UHFFFAOYSA-N
InChI
InChI=1S/C10H9BrO/c11-9-5-3-8(4-6-9)10(12)7-1-2-7/h3-7H,1-2H2
Names and Synonyms
- (4-Bromophenyl)Cyclopropylmethanone Common Name
- Methanone, (4-bromophenyl)cyclopropyl- Synonym
- Ketone, p-bromophenyl cyclopropyl Synonym
- (4-Bromophenyl)cyclopropylmethanone Synonym
- p-Bromophenyl cyclopropyl ketone Synonym
- 4-Bromophenyl cyclopropyl ketone Synonym
- Cyclopropyl 4-bromophenyl ketone Synonym
- NSC 70846 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.08 g/mol | CAS Common Chemistry |
| 225.08499999999998 g/mol | RDKit | |
| 225.085 g/mol | RDKit | |
| 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 |
| 3.0418 | RDKit | |
| 2.75 | chempirical lib | |
| Molar Refractivity | 51.19650000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 223.983677008 g/mol | RDKit |
| Boiling Point | 108-110 °C @ 4-5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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.
External Resources
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MW = 225.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9BrO.
