Acetic acid, 2-(3,4,5-trihydroxyphenyl)-
Basic information
- CAS
29511-09-9- Standard SMILES
O=C(O)Cc1cc(O)c(O)c(O)c1- InChIKey
DOUMISZLKFGEAX-UHFFFAOYSA-N- Molecular formula
- C8H8O5
- Average molar mass
- 184.15 g/mol
- Monoisotopic mass
- 184.03717335
Overview
Acetic acid, 2-(3,4,5-trihydroxyphenyl)- has been reported in Liatris elegans with data available.
Names & identifiers
- Preferred name
- Acetic acid, 2-(3,4,5-trihydroxyphenyl)-
- IUPAC
- 2-(3,4,5-trihydroxyphenyl)acetic acid
- English name
- Benzeneacetic acid, 3,4,5-trihydroxy-
- Molecular formula
- C8H8O5
- Molecular weight
- 184.15
Names & synonyms
2-(3,4,5-trihydroxyphenyl)acetic Acid29511-09-9Acetic acid, 2-(3,4,5-trihydroxyphenyl)-DTXSID60183707RefChem:316435DTXCID60106198(3,4,5-trihydroxyphenyl)acetic acid3,4,5-TrihydroxyphenylacetateCHEMBL151429SCHEMBL21273473,4,5-trihydroxyphenylacetic acid2-(3,4,5-trihydroxyphenyl)aceticAcid
Show more names
Benzeneacetic acid, 3,4,5-trihydroxy-
C22588
Database identifiers
- CAS
29511-09-9- PubChem CID
- 185690
- DTXSID
DTXSID60183707- ChEMBL
CHEMBL151429
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 98 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 181
Physicochemical properties
- Boiling point
- 504.8 · 504.8±45.0 °C(Predicted)
- Density
- 1.641 · 1.641±0.06 g/cm3(Predicted)
- pka
- 4.33 · 4.33±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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