Bis(4-(2-hydroxy-2-methylpropionyl)phenyl)methane
Basic information
- CAS
474510-57-1- Standard SMILES
CC(C)(O)C(=O)c1ccc(Cc2ccc(C(=O)C(C)(C)O)cc2)cc1- InChIKey
PCKZAVNWRLEHIP-UHFFFAOYSA-N- Molecular formula
- C21H24O4
- Average molar mass
- 340.4 g/mol
- Monoisotopic mass
- 340.16745925
Overview
See other relationships...
Names & identifiers
- Preferred name
- Bis(4-(2-hydroxy-2-methylpropionyl)phenyl)methane
- IUPAC
- 2-hydroxy-1-[4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one
- English name
- 1,1'-(Methylene-di-4,1-phenylene)bis[2-hydroxy-2-methyl-1-propanone]
- Molecular formula
- C21H24O4
- Molecular weight
- 340.41
Names & synonyms
Irgacure 127IZJ9BVRDO72-Hydroxy-1-(4-(4-(2-hydroxy-2-methylpropionyl)benzyl)phenyl)-2-methylpropan-1-oneEC 444-860-9Bis(4-(2-hydroxy-2-methylpropionyl)phenyl)methane1-Propanone, 1,1'-(methylene-di-4,1-phenylene)bis[2-hydroxy-2-methyl-1-PROPANONE, 1,1'-(METHYLENE-DI-4,1-PHENYLENE)BIS(2-HYDROXY-2-METHYL-Bis[4-(2-hydroxy-2-methylpropionyl)phenyl]methaneRefChem:568870444-860-9474510-57-11,1'-(Methylene-di-4,1-phenylene)bis[2-hydroxy-2-methyl-1-propanone]
Show more names
Omnirad 127DPI-127OMNIRAD 127photoinitiator 127former IRGACURE 1271,1'-(Methylene-di-4,1-phenylene)bis[2-hydroxy-2-methyl-1-propanone
1,1'-(Methylenebis(4,1-phenylene))bis(2-hydroxy-2-methylpropan-1-one)MFCD166211052-hydroxy-1-[4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-oneDTXSID406215911,1'-[Methylenebis(4,1-phenylene)]bis(2-hydroxy-2-methyl-1-propanone)1,1'-[Methylenedi(4,1-phenylene)]bis(2-hydroxy-2-methylpropan-1-one)2-hydroxy-1-(4-{[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl}phenyl)-2-methylpropan-1-one1,1'-[Methylenebis(4,1-phenylene)]bis(2-hydroxy-2-methylpropan-1-one)
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 434
Physicochemical properties
- Melting point
- 91.3 · 91.3-92.0 °C
- Boiling point
- 525.6 · 525.6±50.0 °C(Predicted)
- Density
- 1.161 · 1.161±0.06 g/cm3(Predicted)
- vapor pressure
- 0 Pa · 0Pa at 25℃
- refractive index
- 1.577 · 1.577
- Flash point
- 285 oC · 285 oC
- pka
- 12.61 · 12.61±0.29(Predicted)
- form
- solid
- color
- White to yellow
- Water Solubility
- 9.9 mg/L · 9.9mg/L at 20℃
- InChI
- InChI=1S/C21H24O4/c1-20(2,24)18(22)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(23)21(3,4)25/h5-12,24-25H,13H2,1-4H3
- InChIKey
- PCKZAVNWRLEHIP-UHFFFAOYSA-N
- SMILES
- C(C1=CC=C(C(=O)C(O)(C)C)C=C1)C1=CC=C(C(=O)C(O)(C)C)C=C1
- LogP
- 2.3 at · 2.3 at 25℃
- FDA UNII
- 9 BVRDO7 · IZJ9BVRDO7
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
H373 **: May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
P260, P273, P319, P391, and P501 (click each P-code to see the statement)
Warning
H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
P260, P273, P319, P391, and P501 (click each P-code to see the statement)
Hazard information
Regulatory Information
Chemical: 1-Propanone, 1,1'-(methylene-di-4,1-phenylene)bis[2-hydroxy-2-methyl-
REACH registered substance: 2-hydroxy-1-(4-(4-(2-hydroxy-2-methylpropionyl)benzyl)phenyl)-2-methylpropan-1-one (EC: 444-860-9)
1-Propanone, 1,1'-(methylene-di-4,1-phenylene)bis[2-hydroxy-2-methyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and Categories
STOT RE 2 (100%)
Specific target organ toxicity (repeated exposure) - category 2
STOT RE 2 *
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS08,GHS09
- Hazard statements
- H373-H410
- REACH Registrations
- Active
- Precautionary statements
- P260-P314-P501-P273-P391-P501
Chemistry & industry
Applications
UsesIrgacure 127 is a difunctional radical photoinitiator. It has been used as an initiator in the preparation and characterization of molecularly imprinted polymers based on thiourea receptors for nitro compound recognition.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
2 records
Compound notes
Loading…