1-(6-Iodobenzo[d][1,3]dioxol-5-yl)ethanol
Basic information
- CAS
64490-57-9- Standard SMILES
CC(O)c1cc2c(cc1I)OCO2- InChIKey
ZBMMMELUFRPXSE-UHFFFAOYSA-N- Molecular formula
- C9H9IO3
- Average molar mass
- 292.07 g/mol
- Monoisotopic mass
- 291.95964
Names & identifiers
- Preferred name
- 1-(6-Iodobenzo[d][1,3]dioxol-5-yl)ethanol
- IUPAC
- 1-(6-iodo-1,3-benzodioxol-5-yl)ethanol
- English name
- 1,3-Benzodioxole-5-Methanol, 6-iodo-α-Methyl-
- Molecular formula
- C9H9IO3
- Molecular weight
- 292.07
Names & synonyms
1-(6-Iodobenzo[d][1,3]dioxol-5-yl)ethanol64490-57-91-(6-iodo-1,3-benzodioxol-5-yl)ethanol1-(6-iodobenzo[d][1,3]dioxol-5-yl)ethan-1-olNSC283813DTXSID90314461NSC-283813DB-3286351-(6-Iodo-2H-1,3-benzodioxol-5-yl)ethan-1-ol1,3-Benzodioxole-5-Methanol, 6-iodo-α-Methyl-1,3-Benzodioxole-5-Methanol, 6-iodo-alpha-Methyl-
Database identifiers
- CAS
64490-57-9- PubChem CID
- 323459
- DTXSID
DTXSID90314461
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 38.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 188
Physicochemical properties
- Boiling point
- 349 · 349.0±42.0 °C(Predicted)
- Density
- 1.899 · 1.899±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 13.95 · 13.95±0.20(Predicted)
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Compound notes
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