4'-Benzyloxy-2'-hydroxy-3'-methylacetophenone
Basic information
- CAS
73640-74-1- Standard SMILES
CC(=O)c1ccc(OCc2ccccc2)c(C)c1O- InChIKey
PWGVUHPMXRYALX-UHFFFAOYSA-N- Molecular formula
- C16H16O3
- Average molar mass
- 256.3 g/mol
- Monoisotopic mass
- 256.10994437
Names & identifiers
- Preferred name
- 4'-Benzyloxy-2'-hydroxy-3'-methylacetophenone
- IUPAC
- 1-(2-hydroxy-3-methyl-4-phenylmethoxyphenyl)ethanone
- English name
- 4'-Benzyloxy-2'-hydroxy-3'-methylacetophenone
- Molecular formula
- C16H16O3
- Molecular weight
- 256.3
Names & synonyms
4'-Benzyloxy-2'-hydroxy-3'-methylacetophenoneRefChem:505979620-874-273640-74-14'-(Benzyloxy)-2'-hydroxy-3'-methylacetophenone1-[4-(Benzyloxy)-2-hydroxy-3-methylphenyl]ethan-1-one1-(2-hydroxy-3-methyl-4-phenylmethoxyphenyl)ethanone1-[4-(benzyloxy)-2-hydroxy-3-methylphenyl]ethanoneEthanone,1-[2-hydroxy-3-methyl-4-(phenylmethoxy)phenyl]-1-(4-(Benzyloxy)-2-hydroxy-3-methylphenyl)ethanoneMFCD000107521-(4-(Benzyloxy)-2-hydroxy-3-methylphenyl)ethan-1-one
Show more names
LABOTEST-BB LT004530521-[2-Hydroxy-3-methyl-4-(phenylmethoxy)phenyl]ethanoneEthanone, 1-[2-hydroxy-3-methyl-4-(phenylmethoxy)phenyl]-
1-acetyl-2-hydroxy-3-methyl-4-(phenylmethoxy)benzeneMLS000439007SCHEMBL701961CHEMBL1447147SCHEMBL29633530DTXSID00352950PWGVUHPMXRYALX-UHFFFAOYSA-NHMS2211K05
Database identifiers
- CAS
73640-74-1- PubChem CID
- 736185
- DTXSID
DTXSID00352950- ChEMBL
CHEMBL1447147- EC Number
- 620-874-2
- Nikkaji
- J2.241.784C
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 296
Physicochemical properties
- Melting point
- 88 · 88-90 °C(lit.)
- Boiling point
- 422.3 · 422.3±40.0 °C(Predicted)
- Density
- 1.163 · 1.163±0.06 g/cm3(Predicted)
- pka
- 10.13 · 10.13±0.15(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 271 · P271-P261-P280
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37/39
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- HS Code
- 2914500090 · 2914500090
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 39 reports by companies from 2 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
- wgk
- 3
- hs_code
- 2914500090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-37/39
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P271-P261-P280
Chemistry & industry
Preparation methods
PreparationPreparation by reaction of benzyl chloride on 2,4-di-hydroxy-3-methylacetophenone with potassium carbonate and potassium iodide in refluxing acetone (81%).
Related reactions
7 records
Compound notes
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