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Ethyl 1-Bromocyclobutanecarboxylate
CAS: 35120-18-4 | C7H11BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35120-18-4
Molecular Formula:
C7H11BrO2
Molecular Mass:
207.07 g/mol
Names and Synonyms:
Ethyl 1-Bromocyclobutanecarboxylate
Cyclobutanecarboxylic acid, 1-bromo-, ethyl ester
1-Bromo-1-carbethoxycyclobutane
Ethyl 1-bromocyclobutanecarboxylate
Ethyl 1-bromocyclobutane-1-carboxylate
1-Ethoxycarbonyl-1-bromocyclobutane
NSC 135010
1-Bromocyclobutanecarboxylic acid ethyl ester
Ethyl 1-bromocyclobutanoate
Identifiers:
SMILES:
CCOC(=O)C1(Br)CCC1
InChI:
InChI=1S/C7H11BrO2/c1-2-10-6(9)7(8)4-3-5-7/h2-5H2,1H3
Key Properties
Boiling Point
67-68 °C @ Press: 5 Torr
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 | 207.07 g/mol | CAS Common Chemistry |
| 207.06699999999995 g/mol | RDKit | |
| 205.994241692 g/mol | RDKit | |
| Boiling Point | 67-68 °C @ Press: 5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C1(Br)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H11BrO2/c1-2-10-6(9)7(8)4-3-5-7/h2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UTVNSHXHFRIXMM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 1-bromocyclobutanecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.8671 | RDKit |
| Molar Refractivity | 42.14200000000002 | RDKit |
