1'-Hydroxysafrole-2',3'-oxide
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Basic information
- CAS
59901-91-6- Standard SMILES
OC(c1ccc2c(c1)OCO2)C1CO1- InChIKey
XEOWEKPMJACSSM-UHFFFAOYSA-N- Molecular formula
- C10H10O4
- Average molar mass
- 194.18 g/mol
- Monoisotopic mass
- 194.0579088
Names & identifiers
- Preferred name
- 1'-Hydroxysafrole-2',3'-oxide
- IUPAC
- 1,3-benzodioxol-5-yl(oxiran-2-yl)methanol
- English name
- 1'-HYDROXYSAFROLE,2',3'-OXIDE
- Molecular formula
- C10H10O4
- Molecular weight
- 194.19
Names & synonyms
1'-Hydroxysafrole-2',3'-oxide1'-Hydroxysafrole-2',3'-epoxide59901-91-61,3-BENZODIOXOLE-5-METHANOL, alpha-EPOXYETHYL-(2H-1,3-Benzodioxol-5-yl)(oxiran-2-yl)methanolDTXSID009753201'-HYDROXYSAFROLE,2',3'-OXIDEα-Oxiranyl-1,3-benzodioxole-5-methanolα-(Oxiranyl)-1,3-benzodioxole-5-methanol1,3-Benzodioxole-5-methanol, α-2-oxiranyl-
Database identifiers
- CAS
59901-91-6- PubChem CID
- 43111
- DTXSID
DTXSID00975320- Nikkaji
- J57.948C
Properties
Computed structural propertiesFilling in
- XLogP
- 0.8
- Topological polar surface area
- 51.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 220
Physicochemical properties
- Boiling point
- 250.62 °C · 250.62°C (rough estimate)
- Density
- 1.0583 · 1.0583 (rough estimate)
- refractive index
- 1.503 · 1.5030 (estimate)
- pka
- 13.81 · 13.81±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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