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(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
Names and Synonyms:
(Bromomethyl)Cyclopentane
Cyclopentane, (bromomethyl)-
(Bromomethyl)cyclopentane
Cyclopentylmethyl bromide
Bromocyclopentylmethane
Identifiers:
SMILES:
BrCC1CCCC1
InChI:
InChI=1S/C6H11Br/c7-5-6-3-1-2-4-6/h6H,1-5H2
Key Properties
Boiling Point
58-60 °C @ Press: 15 Torr
CAS Common Chemistry
Density
1.27 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 | 163.06 g/mol | CAS Common Chemistry |
| 163.05799999999996 g/mol | RDKit | |
| 162.004412452 g/mol | RDKit | |
| Density | 1.27 g/cm³ | CAS Common Chemistry |
| 1.271 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 58-60 °C @ Press: 15 Torr | 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 |
| Molar Refractivity | 35.751999999999995 | RDKit |
