Basic information
- Standard SMILES
COc1ccc(O)c(C(C)=O)c1- InChIKey
MLIBGOFSXXWRIY-UHFFFAOYSA-N- Molecular formula
- C9H10O3
- Average molar mass
- 166.17 g/mol
- Monoisotopic mass
- 166.06299418
Names & identifiers
- Preferred name
- 1-(2-Hydroxy-5-methoxyphenyl)ethan-1-one
- IUPAC
- 1-(2-hydroxy-5-methoxyphenyl)ethanone
- English name
- 2'-Hydroxy-5'-methoxyacetophenone
- Molecular formula
- C9H10O3
- Molecular weight
- 166.17
Names & synonyms
2'-Hydroxy-5'-methoxyacetophenone1-(2-Hydroxy-5-methoxyphenyl)ethanone1-(2-Hydroxy-5-methoxyphenyl)ethan-1-oneEthanone, 1-(2-hydroxy-5-methoxyphenyl)-EINECS 211-882-3AI3-26008DTXSID40220765NSC 338218RefChem:4222072'Hydroxy5'methoxyacetophenoneDTXCID701432561(2Hydroxy5methoxyphenyl)ethan1one
Show more names
2'-HydroASISCHEM D38760sulfosulfamic acid2'-Hydroxy-5'-methoxyacetophene
Ethanone, 1(2hydroxy5methoxyphenyl)211-882-3705-15-72-Hydroxy-5-methoxyacetophenoneMFCD000087315-Methoxy-2-hydroxyacetophenoneAcetophenone, 2'-hydroxy-5'-methoxy-1-(2-hydroxy-5-methoxy-phenyl)-ethanone
Database identifiers
- CAS
705-15-7- PubChem CID
- 69714
- DTXSID
DTXSID40220765- ChEMBL
CHEMBL5266130- EC Number
- 211-882-3
- Nikkaji
- J47.693E
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 167
Experimental & physicochemical properties
Physical DescriptionYellow crystalline powder; [Alfa Aesar MSDS]
Kovats Retention Index
1416
1422.3；1461.3
Physicochemical properties
- Melting point
- 52 °C · 52 °C(lit.)
- Boiling point
- 254.38 °C · 254.38°C (rough estimate)
- Density
- 1.1708 · 1.1708 (rough estimate)
- refractive index
- 1.55 · 1.5500 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- pka
- 10.65 · 10.65±0.18(Predicted)
- form
- Crystalline Powder
- color
- Yellow
- Odor
- Aromatic, somewhat medicinal, warm, woody -the herbaceous odour of good tenacity.
- λmax
- 355 nm · 355 nm
- BRN
- 1239364 · 1239364
- InChI
- 1S/C9H10O3/c1-6(10)8-5-7(12-2)3-4-9(8)11/h3-5,11H,1-2H3
- InChIKey
- MLIBGOFSXXWRIY-UHFFFAOYSA-N
- SMILES
- COc1ccc(O)c(c1)C(C)=O
- CAS DataBase Reference
- 705 · 705-15-7(CAS DataBase Reference)
- NIST Chemistry Reference
- 1 · Ethanone, 1-(2-hydroxy-5-methoxyphenyl)-(705-15-7)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 315 · H315-H318-H335
- Precautionary statements
- 261 · P261-P280-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 37 · 37/38-41-36/37/38
- Safety Statements
- 26 · 26-37/39-36/37/39-22
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- HS Code
- 29145090 · 29145090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 1 Skin · Eye Dam. 1Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Danger
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (83.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (16.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See Acetophenone.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Dam. 1 (83.3%)；Eye Irrit. 2 (16.7%)；STOT SE 3 (97.9%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29145090
- risk_code
- 37/38-41-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-37/39-36/37/39-22
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H318-H335
- Hazard Classifications
- Eye Dam. 1Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P280-P305+P351+P338
Chemistry & industry
Applications
Uses2′-Hydroxy-5′-methoxyacetophenone is observed as a side reaction product of elbs persulphate oxidation of phenols. 2-Hydroxy-5-methoxyacetophenone is also used to prepare substituted chromanone and chromone derivatives as sirtuin 2-selective inhibitors.
General Description2′-Hydroxy-5′-methoxyacetophenone is observed as a side reaction product of elbs persulphate oxidation of phenols.
Preparation methods
Preparationreparation by reaction of dimethyl sulfate on 2,5-dihydroxyacetophenone, with potassium carbonate in acetone at r.t. (74%) ; with aqueous sodium hydroxide solution at reflux (35%).
Upstream & downstream products
Upstream raw materials
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Related reactions
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