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Molecule
(Bromomethyl)Cyclopentane
CAS: 3814-30-0 · C6H11Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3814-30-0
- Molecular Formula
- C6H11Br
- Molecular Mass
- 163.06 g/mol
Identifiers
CAS Registry Number
3814-30-0
SMILES
BrCC1CCCC1
InChI Key
XYZUWOHEILWUID-UHFFFAOYSA-N
InChI
InChI=1S/C6H11Br/c7-5-6-3-1-2-4-6/h6H,1-5H2
Names and Synonyms
- (Bromomethyl)Cyclopentane Synonym
- Cyclopentane, (bromomethyl)- Synonym
- (Bromomethyl)cyclopentane Synonym
- Cyclopentylmethyl bromide Synonym
- Bromocyclopentylmethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.06 g/mol | CAS Common Chemistry |
| 163.05799999999996 g/mol | RDKit | |
| 163.058 g/mol | RDKit | |
| Density | 1.27 g/cm³ | CAS Common Chemistry |
| 1.271 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | BrCC1CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H11Br/c7-5-6-3-1-2-4-6/h6H,1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XYZUWOHEILWUID-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (Bromomethyl)cyclopentane | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.5715000000000012 | RDKit |
| 2.5715 | RDKit | |
| Molar Refractivity | 35.751999999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 162.004412452 g/mol | RDKit |
| Boiling Point | 58-60 °C @ 15 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 |
|---|
200 ppm
180
160
140
120
100
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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
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MW = 163.06 g/mol; density = 1.270 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11Br.
