3-Bromo-2-buten-2-yl phenylacetate
Basic information
- CAS
81214-87-1- Standard SMILES
C/C(Br)=C(/C)OC(=O)Cc1ccccc1- InChIKey
LNVRLHPFTFZXME-MDZDMXLPSA-N- Molecular formula
- C12H13BrO2
- Average molar mass
- 269.13 g/mol
- Monoisotopic mass
- 268.00989
Overview
structure given in first source
Names & identifiers
- Preferred name
- 3-Bromo-2-buten-2-yl phenylacetate
- IUPAC
- [(E)-3-bromobut-2-en-2-yl] 2-phenylacetate
- English name
- 3-bromo-2-buten-2-yl phenylacetate
- Molecular formula
- C12H13BrO2
- Molecular weight
- 269.13
Names & synonyms
3-Bbyp3-Bromo-2-buten-2-yl phenylacetate81214-87-1Benzeneacetic acid, 2-bromo-1-methyl-1-propenyl ester, (E)-RefChem:93111
Database identifiers
- CAS
81214-87-1- PubChem CID
- 3036178
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 252
Physicochemical properties
- Boiling point
- 314.335 · 314.335±35.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.358 · 1.358±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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