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Molecule
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
Identifiers
CAS Registry Number
35120-18-4
SMILES
CCOC(=O)C1(Br)CCC1
InChI Key
UTVNSHXHFRIXMM-UHFFFAOYSA-N
InChI
InChI=1S/C7H11BrO2/c1-2-10-6(9)7(8)4-3-5-7/h2-5H2,1H3
Names and Synonyms
- Ethyl 1-Bromocyclobutanecarboxylate Synonym
- Cyclobutanecarboxylic acid, 1-bromo-, ethyl ester Synonym
- 1-Bromo-1-carbethoxycyclobutane Synonym
- Ethyl 1-bromocyclobutanecarboxylate Synonym
- Ethyl 1-bromocyclobutane-1-carboxylate Synonym
- 1-Ethoxycarbonyl-1-bromocyclobutane Synonym
- NSC 135010 Synonym
- 1-Bromocyclobutanecarboxylic acid ethyl ester Synonym
- Ethyl 1-bromocyclobutanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.07 g/mol | CAS Common Chemistry |
| 207.06699999999995 g/mol | RDKit | |
| 207.067 g/mol | RDKit | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 205.994241692 g/mol | RDKit |
| Boiling Point | 67-68 °C @ 5 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
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 207.07 g/mol. Edit any field — others recompute live.
