Back to Search
Molecule
1-Bromo-3-Phenylpropane
CAS: 637-59-2 · C9H11Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 637-59-2
- Molecular Formula
- C9H11Br
- Molecular Mass
- 199.09 g/mol
Identifiers
CAS Registry Number
637-59-2
SMILES
BrCCCc1ccccc1
InChI Key
XMZQWZJMTBCUFT-UHFFFAOYSA-N
InChI
InChI=1S/C9H11Br/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
Names and Synonyms
- 1-Bromo-3-Phenylpropane Systematic Name
- Benzene, (3-bromopropyl)- Synonym
- (3-Bromopropyl)benzene Synonym
- (γ-Bromopropyl)benzene Synonym
- 1-Bromo-3-phenylpropane Synonym
- 3-Phenylpropyl bromide Synonym
- 3-Bromo-1-phenylpropane Synonym
- 1-Phenyl-3-bromopropane Synonym
- 3-Phenyl-1-bromopropane Synonym
- NSC 133438 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.09 g/mol | CAS Common Chemistry |
| 199.09100000000004 g/mol | RDKit | |
| 199.091 g/mol | RDKit | |
| Density | 1.31 g/cm³ | CAS Common Chemistry |
| 1.3106 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 219.5 °C | CAS Common Chemistry |
| Canonical SMILES | BrCCCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11Br/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XMZQWZJMTBCUFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95.7-96.8 °C | CAS Common Chemistry |
| Name | 1-Bromo-3-phenylpropane | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.014100000000001 | RDKit |
| 3.0141 | RDKit | |
| 3.2 | chempirical lib | |
| Molar Refractivity | 48.55700000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 198.004412452 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 199.09 g/mol; density = 1.310 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11Br.
