Basic information
- CAS
5457-86-3- Standard SMILES
O=C(Cc1ccccc1)OCc1ccc2c(c1)OCO2- InChIKey
DJSPWYDFRGZDHB-UHFFFAOYSA-N- Molecular formula
- C16H14O4
- Average molar mass
- 270.28 g/mol
- Monoisotopic mass
- 270.08920892
Names & identifiers
- Preferred name
- 1,3-Benzodioxol-5-ylmethyl phenylacetate
- IUPAC
- 1,3-benzodioxol-5-ylmethyl 2-phenylacetate
- English name
- 1,3-benzodioxol-5-ylmethyl phenylacetate
- Molecular formula
- C16H14O4
- Molecular weight
- 270.28
Names & synonyms
1,3-Benzodioxol-5-ylmethyl phenylacetate5457-86-3NSC23939EINECS 226-719-1DTXSID50202996DJSPWYDFRGZDHB-UHFFFAOYSA-NNSC 23939NSC-23939NS00033133(2H-1,3-Benzodioxol-5-yl)methyl phenylacetateBenzeneacetic acid 1,3-benzodioxol-5-ylmethyl ester
Database identifiers
- CAS
5457-86-3- PubChem CID
- 79563
- DTXSID
DTXSID50202996- EC Number
- 226-719-1
- Nikkaji
- J210.514D
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 44.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 324
Physicochemical properties
- Boiling point
- 395.6 · 395.6±11.0 °C(Predicted)
- Density
- 1.262 · 1.262±0.06 g/cm3(Predicted)
- LogP
- 3.409 · 3.409 (est)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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