4,5-Dihydroxyphthalic acid
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Basic information
- CAS
63958-66-7- Standard SMILES
O=C(O)c1cc(O)c(O)cc1C(=O)O- InChIKey
YZBCICVNBHNLTK-UHFFFAOYSA-N- Molecular formula
- C8H6O6
- Average molar mass
- 198.13 g/mol
- Monoisotopic mass
- 198.01643791
Overview
4,5-dihydroxyphthalic acid is a hydroxybenzoic acid. It is functionally related to a phthalic acid. It is a conjugate acid of a 4,5-dihydroxyphthalate(2-).
Names & identifiers
- Preferred name
- 4,5-Dihydroxyphthalic acid
- IUPAC
- 4,5-dihydroxyphthalic acid
- English name
- 4,5-dihydroxyphthalic acid
- Molecular formula
- C8H6O6
- Molecular weight
- 198.13
Names & synonyms
4,5-DIHYDROXYPHTHALIC ACID63958-66-74,5-DhpaCHEBI:17199DTXSID502138001,2-Benzenedicarboxylic acid, 4,5-dihydroxy-RefChem:96510DTXCID401362914,5-dihydroxybenzene-1,2-dicarboxylic acidC03233SCHEMBL419764FD167716
Show more names
Normetahemipinic acid4,5-Dihydroxy-1,2-benzenedicarboxylic acid
4,5-dihydroxybenzene-1,2-dicarboxylicacidDB-218558EN300-220812Q27102257
Database identifiers
- CAS
63958-66-7- PubChem CID
- 45746
- DTXSID
DTXSID50213800- ChEBI
CHEBI:17199- EC Number
- 886-264-5
- Nikkaji
- J18.347D
Properties
Computed structural propertiesFilling in
- XLogP
- 0.3
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 224
Physicochemical properties
- Boiling point
- 535.8 · 535.8±50.0 °C(Predicted)
- Density
- 1.779 · 1.779±0.06 g/cm3(Predicted)
- pka
- 3.2 · 3.20±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Additional notes
DefinitionChEBI: 4,5-dihydroxyphthalic acid is a hydroxybenzoic acid. It is functionally related to a phthalic acid. It is a conjugate acid of a 4,5-dihydroxyphthalate(2-).
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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