[(8-Chloro-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]acetic acid
Basic information
- CAS
326102-27-6- Standard SMILES
O=C(O)COc1cc2oc(=O)c3c(c2cc1Cl)CCC3- InChIKey
XAVICLHQMPREMA-UHFFFAOYSA-N- Molecular formula
- C14H11ClO5
- Average molar mass
- 294.68 g/mol
- Monoisotopic mass
- 294.0295011
Names & identifiers
- Preferred name
- [(8-Chloro-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]acetic acid
- IUPAC
- 2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetic acid
- English name
- (8-Chloro-4-oxo-1,2,3,4-tetrahydro-cyclopenta[c]chromen-7-yloxy)-acetic acid
- Molecular formula
- C14H11ClO5
- Molecular weight
- 294.69
Names & synonyms
326102-27-6[(8-chloro-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]acetic acid2-((8-Chloro-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy)acetic acidMFCD018324622-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetic acid2-({8-CHLORO-4-OXO-1H,2H,3H,4H-CYCLOPENTA[C]CHROMEN-7-YL}OXY)ACETIC ACID[(8-Chloro-4-oxo-1,2,3,4-tetrahydrobenzo[b]cyclopenta[d]pyran-7-yl)oxy]acetic acidacetic acid, [(8-chloro-1,2,3,4-tetrahydro-4-oxobenzo[b]cyclopenta[d]pyran-7-yl)oxy]-[(8-Chloro-4-oxo-1,2,3,4-tetrahydrocyclopenta-[c]chromen-7-yl)oxy]acetic acidChemDiv3_001482(8-Chloro-4-oxo-1,2,3,4-tetrahydro-cyclopenta[c]chromen-7-yloxy)-acetic acidOprea1_057982
Show more names
CHEMBRDG-BB 6237747OTAVA-BB 01058100792-[(8-chloro-4-keto-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetic acid2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]ethanoic acidAcetic acid, 2-[(8-chloro-1,2,3,4-tetrahydro-4-oxocyclopenta[c][1]benzopyran-7-yl)oxy]-[(8-chloro-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]acetic acid(SALTDATA: FREE)
Oprea1_788809DTXSID90365519HMS1477D08ALBB-015494STK699971AKOS001029855CCG-348651IDI1_020448
Database identifiers
- CAS
326102-27-6- PubChem CID
- 1900267
- DTXSID
DTXSID90365519
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 72.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 472
Physicochemical properties
- Melting point
- 213 · 213-214 °C(Solv: isopropanol (67-63-0))
- Boiling point
- 543 · 543.0±50.0 °C(Predicted)
- Density
- 1.54 · 1.54±0.1 g/cm3(Predicted)
- pka
- 2.89 · 2.89±0.10(Predicted)
- HazardClass
- IRRITANT
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
- hazard_class
- IRRITANT
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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