2'-Hydroxy-4',5'-dimethylacetophenone
Basic information
- CAS
36436-65-4- Standard SMILES
CC(=O)c1cc(C)c(C)cc1O- InChIKey
YXVSURZEXVMUAM-UHFFFAOYSA-N- Molecular formula
- C10H12O2
- Average molar mass
- 164.2 g/mol
- Monoisotopic mass
- 164.08372962
Overview
structure in first source
Names & identifiers
- Preferred name
- 2'-Hydroxy-4',5'-dimethylacetophenone
- IUPAC
- 1-(2-hydroxy-4,5-dimethylphenyl)ethanone
- English name
- 2'-HYDROXY-4',5'-DIMETHYLACETOPHENONE
- Molecular formula
- C10H12O2
- Molecular weight
- 164.2
Names & synonyms
36436-65-42'-Hydroxy-4',5'-dimethylacetophenone1-(2-Hydroxy-4,5-dimethylphenyl)ethanoneZ7GF7D6YH6DTXSID70189957RefChem:80353DTXCID30112448253-035-01-(2-hydroxy-4,5-dimethylphenyl)ethan-1-one4',5'-Dimethyl-2'-hydroxyacetophenone2-Hydroxy-4,5-dimethylacetophenoneMFCD00002306
Show more names
OTAVA-BB BB70189300162'-Hydroxy-4',5'-dimethylacetophenone,98%2′-Hydroxy-4′,5′-dimethylacetophenone, CAS 36436-65-4
4'5'-Dimethyl-2'-hydroxyacetophenoneEthanone, 1-(2-hydroxy-4,5-dimethylphenyl)-2-Acetyl-4,5-dimethylphenol1-acetyl-2-hydroxy-4,5-dimethylbenzeneNCGC00340866-011-(4,5-Dimethyl-2-hydroxyphenyl)ethanoneAcetophenone, 2'-hydroxy-4',5'-dimethyl-EINECS 253-035-0
Database identifiers
- CAS
36436-65-4- PubChem CID
- 118976
- DTXSID
DTXSID70189957- UNII
- Z7GF7D6YH6
- EC Number
- 253-035-0
- Nikkaji
- J332.294G
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 177
Physicochemical properties
- Melting point
- 69 · 69-73 °C
- Boiling point
- 144 °C/18mmHg · 144°C/18mmHg(lit.)
- Density
- 1.0326 · 1.0326 (rough estimate)
- refractive index
- 1.529 · 1.5290 (estimate)
- storage temp.
- Inert atmosphere,Room Temperature
- form
- Crystalline Powder
- pka
- 10.59 · 10.59±0.23(Predicted)
- color
- White to light yellow
- Water Solubility
- Slightly soluble in water.
- λmax
- 340 nm · 340nm(EtOH)(lit.)
- CAS DataBase Reference
- 36436 · 36436-65-4(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+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
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 41 reports by companies from 4 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
- hs_code
- 29145090
- risk_code
- 36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36/37/39-26
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Applications
Uses2'-Hydroxy-4',5'-dimethylacetophenone is used in the preparation of chalcone derivatives with antibacterial activity.
Uses2'-Hydroxy-4',5'-dimethylacetophenone is a hydroxyacetophenone derivative used in the preparation of herbicides as well as chalcone derivatives with antibacterial activity.
Preparation methods
PreparationPreparation by Fries rearrangement of 3,4-dimethylphenyl acetate with aluminium chloride without solvent between 110° and 150°.
Upstream & downstream products
Downstream products
Suppliers
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Related reactions
1 records
Compound notes
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