Basic information
- CAS
60075-67-4- Standard SMILES
CCCCCOC(=O)OCc1ccc(I)cc1- InChIKey
ZEBYPAFVOKEDKM-UHFFFAOYSA-N- Molecular formula
- C13H17IO3
- Average molar mass
- 348.18 g/mol
- Monoisotopic mass
- 348.02224
Names & identifiers
- Preferred name
- Carbonic acid, p-iodobenzyl pentyl ester
- IUPAC
- (4-iodophenyl)methyl pentyl carbonate
- English name
- p-Iodobenzylpentyl=carbonate
- Molecular formula
- C13H17IO3
- Molecular weight
- 348.18
Names & synonyms
n-Amyl-p-iodobenzyl carbonateCARBONIC ACID, p-IODOBENZYL PENTYL ESTERBRN 1974661Carbonic acid, (4-iodophenyl)methyl pentyl ester60075-67-4DTXSID20208804RefChem:333428DTXCID30131295(4-iodophenyl)methyl pentyl carbonatep-Iodobenzylpentyl=carbonate
Database identifiers
- CAS
60075-67-4- PubChem CID
- 43196
- DTXSID
DTXSID20208804- Nikkaji
- J72.613C
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 8
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 213
Physicochemical properties
- Boiling point
- 145 · 145-150 °C(Press: 0.3 Torr)
- Density
- 1.4841 · 1.4841 (estimate)
- Toxicity
- 3 mL/kg · LDLo ipr-mus: 3 mL/kg JMCMAR 19,1362,76
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LDLo ipr-mus: 3 mL/kg JMCMAR 19,1362,76
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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