1-(2,4-Dihydroxy-3-methylphenyl)propan-1-one
Basic information
- CAS
63876-46-0- Standard SMILES
CCC(=O)c1ccc(O)c(C)c1O- InChIKey
VSJSCDVYCXQGAX-UHFFFAOYSA-N- Molecular formula
- C10H12O3
- Average molar mass
- 180.2 g/mol
- Monoisotopic mass
- 180.07864424
Names & identifiers
- Preferred name
- 1-(2,4-Dihydroxy-3-methylphenyl)propan-1-one
- IUPAC
- 1-(2,4-dihydroxy-3-methylphenyl)propan-1-one
- English name
- 2',4'-Dihydroxy-3'-methylpropiophenone
- Molecular formula
- C10H12O3
- Molecular weight
- 180.2
Names & synonyms
63876-46-01-(2,4-dihydroxy-3-methylphenyl)propan-1-one2',4'-Dihydroxy-3'-methylpropiophenoneMFCD000108181-(2,4-Dihydroxy-3-methylphenyl)-1-propanone1-(2,4-dihydroxy-3-methyl-phenyl)propan-1-oneSCHEMBL480863SCHEMBL29639744DTXSID40343781SBB071484AKOS017343785ST094980
Show more names
2,4-dihydroxy-3-methoxyphenyl ethyl ketone2',4'-Dihydroxy-3'-methylpropiophenone, 98 %1-Propanone, 1-(2,4-dihydroxy-3-methylphenyl)-1-(2,4-Dihydroxy-3-methylphenyl)propan-1-one, 4-(Ethylcarbonyl)-2-methylbenzene-1,3-diol, 2,6-Dihydroxy-3-(ethylcarbonyl)toluene
SY333617DB-054570CS-0331511E875631-(2,4-Dihydroxy-3-methylphenyl)-1-propanone #F729575
Database identifiers
- CAS
63876-46-0- PubChem CID
- 592157
- DTXSID
DTXSID40343781
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 191
Physicochemical properties
- Melting point
- 124 · 124-130 °C
- Boiling point
- 273.02 °C · 273.02°C (rough estimate)
- Density
- 1.1272 · 1.1272 (rough estimate)
- refractive index
- 1.511 · 1.5110 (estimate)
- pka
- 8.35 · 8.35±0.45(Predicted)
- form
- solid
- color
- Yellow
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P271
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 37 · 37/39-26
- HS Code
- 29145000 · 29145000
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 29145000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 37/39-26
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280-P271
Chemistry & industry
Preparation methods
PreparationObtained by demethylation of 2-hydroxy-4- methoxy-3-methylpropiophenone,with hydriodic acid (d = 1.7) in acetic anhydride at 130–140° for 2 h (65%)with aluminium chloride at 135–140° for 3 h.
Related reactions
1 records
Compound notes
Loading…