Basic information
- CAS
121071-86-1- Standard SMILES
COC(=O)C(=O)C1=C(O)c2ccccc2CC1- InChIKey
UHGSWZFWUMAHPQ-UHFFFAOYSA-N- Molecular formula
- C13H12O4
- Average molar mass
- 232.23 g/mol
- Monoisotopic mass
- 232.07355886
Names & identifiers
- Preferred name
- Methyl 2-(1-hydroxy-3,4-dihydronaphthalen-2-yl)-2-oxoacetate
- IUPAC
- methyl 2-(1-hydroxy-3,4-dihydronaphthalen-2-yl)-2-oxoacetate
- English name
- methyl 3,4-dihydro-1-oxo-2(1H)-naphthylidenehydroxyacetate
- Molecular formula
- C13H12O4
- Molecular weight
- 232.23
Names & synonyms
Mdonha121071-86-1methyl 2-(1-hydroxy-3,4-dihydronaphthalen-2-yl)-2-oxoacetateMethyl 3,4-dihydro-1-oxo-2(1H)-naphthylidenehydroxyacetateAcetic acid,[3,4-dihydro-1-oxo-2(1H)-naphthalenylidene]hydroxy-, methyl ester, (Z)- (9CI)DTXSID20923666AT-057/43485325methyl (1-hydroxy-3,4-dihydro-2-naphthalenyl)(oxo)acetatemethyl (1-hydroxy-3,4-dihydronaphthalen-2-yl)(oxo)acetateAcetic acid, (3,4-dihydro-1-oxo-2(1H)-naphthalenylidene)hydroxy-, methyl ester, (Z)-
Database identifiers
- CAS
121071-86-1- PubChem CID
- 129358
- DTXSID
DTXSID20923666- Nikkaji
- J1.558.990F
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 370
Physicochemical properties
- Boiling point
- 388.638 · 388.638±42.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.322 · 1.322±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.5 · 4.500±1.00(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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