Basic information
- CAS
1806335-58-9- Standard SMILES
COC(=O)Cc1cc(Br)ccc1CCC=O- InChIKey
OKKAHORSMLGUJQ-UHFFFAOYSA-N- Molecular formula
- C12H13BrO3
- Average molar mass
- 285.13 g/mol
- Monoisotopic mass
- 284.00481
Names & identifiers
- Preferred name
- Methyl [5-bromo-2-(3-oxopropyl)phenyl]acetate
- IUPAC
- methyl 2-[5-bromo-2-(3-oxopropyl)phenyl]acetate
Names & synonyms
DTXSID2011941531806335-58-9Methyl [5-bromo-2-(3-oxopropyl)phenyl]acetateBenzeneacetic acid, 5-bromo-2-(3-oxopropyl)-, methyl ester
Database identifiers
- CAS
1806335-58-9- PubChem CID
- 134635447
- DTXSID
DTXSID201194153
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 242
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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