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Molecule
1-Bromo-4-Cyclopropylbenzene
CAS: 1124-14-7 · C9H9Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1124-14-7
- Molecular Formula
- C9H9Br
- Molecular Mass
- 197.08 g/mol
Identifiers
CAS Registry Number
1124-14-7
SMILES
Brc1ccc(C2CC2)cc1
InChI Key
JRDNBWVMEFUNCQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H9Br/c10-9-5-3-8(4-6-9)7-1-2-7/h3-7H,1-2H2
Names and Synonyms
- 1-Bromo-4-Cyclopropylbenzene Synonym
- Benzene, 1-bromo-4-cyclopropyl- Synonym
- 1-Bromo-4-cyclopropylbenzene Synonym
- (p-Bromophenyl)cyclopropane Synonym
- 4-Cyclopropylbromobenzene Synonym
- 4-Cyclopropylphenyl bromide Synonym
- (4-Bromophenyl)cyclopropane Synonym
- 4-Bromocyclopropylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.08 g/mol | CAS Common Chemistry |
| 197.07499999999996 g/mol | RDKit | |
| 197.075 g/mol | RDKit | |
| Density | 1.39 g/cm³ | CAS Common Chemistry |
| 1.3902 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | BrC1=CC=C(C=C1)C2CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9Br/c10-9-5-3-8(4-6-9)7-1-2-7/h3-7H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JRDNBWVMEFUNCQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 15 °C | CAS Common Chemistry |
| Name | 1-Bromo-4-cyclopropylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 3.326500000000002 | RDKit |
| 3.3265 | RDKit | |
| Molar Refractivity | 46.11700000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 195.988762388 g/mol | RDKit |
| Boiling Point | 101-102 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
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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Quick conversion
MW = 197.08 g/mol; density = 1.390 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9Br.
