2,4,4'-Trihydroxybenzophenone
Basic information
- CAS
1470-79-7- Standard SMILES
O=C(c1ccc(O)cc1)c1ccc(O)cc1O- InChIKey
OKJFKPFBSPZTAH-UHFFFAOYSA-N- Molecular formula
- C13H10O4
- Average molar mass
- 230.22 g/mol
- Monoisotopic mass
- 230.0579088
Names & identifiers
- Preferred name
- 2,4,4'-Trihydroxybenzophenone
- IUPAC
- (2,4-dihydroxyphenyl)-(4-hydroxyphenyl)methanone
- English name
- 2,4,4'-Trihydroxybenzophenone
- Molecular formula
- C13H10O4
- Molecular weight
- 230.22
Names & synonyms
2,4,4'-Trihydroxybenzophenone1470-79-7METHANONE, (2,4-DIHYDROXYPHENYL)(4-HYDROXYPHENYL)-Benzophenone, 2,4,4'-trihydroxy-DTXSID80448362,4-Dihydroxyphenyl p-hydroxybenzyl ketoneEINECS 216-004-2UNII-QP9121IG2SQP9121IG2SNSC-76052DTXCID6024836NSC 76052
Show more names
2,4,4'LABOTEST-BB LT00159581TRIHYDROXYBENZOPHENONE2,4,4'-Trihydroxybenzophenone >2,4,4'-Trihydroxybenzophenone,95%2,4,4-TRIHYDROXYBENZOPHENONE 98+%2,4,4'-Trihydroxybenzophenone 95%2,4,4'-trihydroxydibenzenemethylone
RefChem:81973216-004-2OKJFKPFBSPZTAH-UHFFFAOYSA-N(2,4-Dihydroxyphenyl)(4-hydroxyphenyl)methanone2,4,4-Trihydroxybenzophenone(2,4-dihydroxyphenyl)-(4-hydroxyphenyl)methanone4-(4-hydroxybenzoyl)benzene-1,3-diolMFCD00002356
Database identifiers
- CAS
1470-79-7- PubChem CID
- 73852
- DTXSID
DTXSID8044836- ChEMBL
CHEMBL1905072- UNII
- QP9121IG2S
- EC Number
- 216-004-2
- Nikkaji
- J104.788D
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 271
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section152.8 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID8044836]
Physicochemical properties
- Melting point
- 197 · 197-198 °C(lit.)
- Boiling point
- 332.2 °C · 332.2°C (rough estimate)
- Density
- 1.2683 · 1.2683 (rough estimate)
- refractive index
- 1.4977 · 1.4977 (estimate)
- storage temp.
- RT, stored under nitrogen
- Water Solubility
- Slightly soluble in water
- form
- powder to crystal
- pka
- 7.59 · 7.59±0.35(Predicted)
- color
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 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
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 2914.50.3000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-24/25
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P305+P351+P338
Chemistry & industry
Applications
Uses2,4,4''-Trihydroxybenzophenone is a small molecule inhibitor of viral replication.
Preparation methods
PreparationPreparation by reaction of 4-hydroxybenzoic acid with resorcinol, in the presence of zinc chloride at 160° (Nencki reaction); in the presence of zinc chloride and phosphorous oxychloride for 4 days at r.t. (78%);in the presence of zinc chloride and a mixture of polyphosphoric acid/85% phosphoric acid (60:40) at 27°. Then, during 2 h, phosphorous trichloride was added between 27° and 37° and the mixture heated at 60° for 16 h (quantitative yield); in the presence of hydrofluoric acid at 75° in an autoclave.
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Related reactions
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Compound notes
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