Propyl 3-bromopropanoate
Basic information
- CAS
4890-42-0- Standard SMILES
CCCOC(=O)CCBr- InChIKey
DXFHVUUGWSXHQY-UHFFFAOYSA-N- Molecular formula
- C6H11BrO2
- Average molar mass
- 195.05 g/mol
- Monoisotopic mass
- 193.99424
Names & identifiers
- Preferred name
- Propyl 3-bromopropanoate
- IUPAC
- propyl 3-bromopropanoate
- English name
- propyl 3-bromopropanoate
- Molecular formula
- C6H11BrO2
- Molecular weight
- 195.05
Names & synonyms
Propyl 3-bromopropanoate4890-42-0DTXSID20278300RefChem:375534DTXCID20229458DXFHVUUGWSXHQY-UHFFFAOYSA-NSCHEMBL1365028NSC6974NSC-6974Propanoic acid, 3-bromo, propyl esterPropanoic acid, 3-bromo-, propyl ester
Database identifiers
- CAS
4890-42-0- PubChem CID
- 221876
- DTXSID
DTXSID20278300
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 83.1
Physicochemical properties
- Melting point
- 169 · 169-171 °C(Solv: water (7732-18-5))
- Boiling point
- 179.7 · 179.7±13.0 °C(Predicted)
- Density
- 1.352 · 1.352±0.06 g/cm3(Predicted)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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