1-(2-hydroxy-5-methylphenyl)-3-phenylpropane-1,3-dione

• ChemBase ID: 82037
• Molecular Formular: C16H14O3
• Molecular Mass: 254.28056
• Monoisotopic Mass: 254.09429431
• SMILES: O=C(c1c(ccc(c1)C)O)CC(=O)c1ccccc1
• Canonical SMILES: Cc1ccc(c(c1)C(=O)CC(=O)c1ccccc1)O
• InChI: InChI=1S/C16H14O3/c1-11-7-8-14(17)13(9-11)16(19)10-15(18)12-5-3-2-4-6-12/h2-9,17H,10H2,1H3
• InChIKey: OKAQJPKEOQHKKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxy-5-methylphenyl)-3-phenylpropane-1,3-dione
• IUPAC Traditional name: 1-(2-hydroxy-5-methylphenyl)-3-phenylpropane-1,3-dione
• Synonyms: 1-(2-hydroxy-5-methylphenyl)-3-phenylpropane-1,3-dione; 1-(2-Hydroxy-5-methylphenyl)-3-phenyl-1,3-propanedione; 1-(2-羟基-5-甲基苯基)-3-苯基-1,3-丙二酮

Database IDs

• CAS Number: 29976-82-7
• MDL Number: MFCD00209591
• PubChem SID: 162069156; 24866147
• PubChem CID: 736658

CALCULATED PROPERTIES

• Acid pKa: 9.576141
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0371804
• LogD (pH = 7.4): 4.0343356
• Log P: 4.0372167
• Molar Refractivity: 73.6441 cm^3
• Polarizability: 27.91839 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-94 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: HOC6H3(CH3)COCH2COC6H5