2,3,4,4'-Tetrahydroxybenzophenone
Basic information
- CAS
31127-54-5- Standard SMILES
O=C(c1ccc(O)cc1)c1ccc(O)c(O)c1O- InChIKey
ZRDYULMDEGRWRC-UHFFFAOYSA-N- Molecular formula
- C13H10O5
- Average molar mass
- 246.21 g/mol
- Monoisotopic mass
- 246.05282342
Names & identifiers
- Preferred name
- 2,3,4,4'-Tetrahydroxybenzophenone
- IUPAC
- (4-hydroxyphenyl)-(2,3,4-trihydroxyphenyl)methanone
- English name
- 2,3,4,4'-Tetrahydroxybenzophenone
- Molecular formula
- C13H10O5
- Molecular weight
- 246.22
Names & synonyms
2,3,4,4'-Tetrahydroxybenzophenone31127-54-5DTXSID5047956DTXCID5027932RefChem:81210608-581-8(4-hydroxyphenyl)(2,3,4-trihydroxyphenyl)methanoneMethanone, (4-hydroxyphenyl)(2,3,4-trihydroxyphenyl)-MFCD00083097(4-hydroxyphenyl)-(2,3,4-trihydroxyphenyl)methanoneOprea1_408626hsp90_136
Show more names
4HBP2,3,4,4'2,3,4,4'-THBP4'-Tetrahydroxybenzophenone3,4,4'-Tetrahydroxybenzophenone2,3,4,4-TETRAHYDROXYBENZOPHENONE2,3,4,4'-Tetrehydroxybenzophenone2,3,4,4'-Tetraanhydroxybenzophenone2,3,4,4-TETRAHYDROXYBENZOPHENONE 98%
AC7940AKOS005463647AC-11519AS-125722,3,4,4?-TETRAHYDROXYBENZOPHENONECS-0157459T1594Q65643380
Database identifiers
- CAS
31127-54-5- PubChem CID
- 919792
- DTXSID
DTXSID5047956- ChEMBL
CHEMBL3182152- UNII
- 4LA53WCH2Y
- EC Number
- 608-581-8
- Nikkaji
- J93.685E
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 98 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 298
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section149.09 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 199 · 199-204°C
- Boiling point
- 519 · 519.0±50.0 °C(Predicted)
- Density
- 1.526 · 1.526±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 7.38 · 7.38±0.40(Predicted)
- color
- Light yellow to Amber to Dark green
- Water Solubility
- 15.07 g/L · 15.07g/L(24.99 ºC)
- InChI
- InChI=1S/C13H10O5/c14-8-3-1-7(2-4-8)11(16)9-5-6-10(15)13(18)12(9)17/h1-6,14-15,17-18H
- InChIKey
- ZRDYULMDEGRWRC-UHFFFAOYSA-N
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
This chemical does not meet GHS hazard criteria for 98.2% (55 of 56) of all reports.
Not Classified
Aggregated GHS information provided per 56 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesNot Classified
Safety data
- hs_code
- 2914500090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Applications
Uses2,3,4,4'-Tetrahydroxybenzophenone can be used for positive resist composition.
Preparation methods
PreparationPreparation by benzoylation of pyrogallol with p-hydroxybenzoic acid in the presence of Amberlyst-15 in refluxing toluene for 21 h under azeotropical removal of water (86%).
Upstream & downstream products
Upstream raw materials
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Related reactions
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Compound notes
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