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1-Bromo-4-Cyclopropylbenzene
CAS: 1124-14-7 | C9H9Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1124-14-7
Molecular Formula:
C9H9Br
Molecular Mass:
197.08 g/mol
Names and Synonyms:
1-Bromo-4-Cyclopropylbenzene
Benzene, 1-bromo-4-cyclopropyl-
1-Bromo-4-cyclopropylbenzene
(p-Bromophenyl)cyclopropane
4-Cyclopropylbromobenzene
4-Cyclopropylphenyl bromide
(4-Bromophenyl)cyclopropane
4-Bromocyclopropylbenzene
Identifiers:
SMILES:
Brc1ccc(C2CC2)cc1
InChI:
InChI=1S/C9H9Br/c10-9-5-3-8(4-6-9)7-1-2-7/h3-7H,1-2H2
Key Properties
Boiling Point
101-102 °C @ Press: 11 Torr
CAS Common Chemistry
Melting Point
15 °C
CAS Common Chemistry
Density
1.39 g/cm³
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 | 197.08 g/mol | CAS Common Chemistry |
| 197.07499999999996 g/mol | RDKit | |
| 195.988762388 g/mol | RDKit | |
| Density | 1.39 g/cm³ | CAS Common Chemistry |
| 1.3902 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 101-102 °C @ Press: 11 Torr | 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 |
| Molar Refractivity | 46.11700000000002 | RDKit |
