1-(5-chloro-2-hydroxy-4-methylphenyl)-3-phenylpropane-1,3-dione

• ChemBase ID: 136783
• Molecular Formular: C16H13ClO3
• Molecular Mass: 288.72562
• Monoisotopic Mass: 288.05532196
• SMILES: Cc1cc(c(cc1Cl)C(=O)CC(=O)c1ccccc1)O
• Canonical SMILES: O=C(c1cc(Cl)c(cc1O)C)CC(=O)c1ccccc1
• InChI: InChI=1S/C16H13ClO3/c1-10-7-15(19)12(8-13(10)17)16(20)9-14(18)11-5-3-2-4-6-11/h2-8,19H,9H2,1H3
• InChIKey: XNOUEBNIOPXNAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-2-hydroxy-4-methylphenyl)-3-phenylpropane-1,3-dione
• IUPAC Traditional name: 1-(5-chloro-2-hydroxy-4-methylphenyl)-3-phenylpropane-1,3-dione
• Synonyms: 1-(5-Chloro-2-hydroxy-4-methylphenyl)-3-phenyl-1,3-propanedione; 1-(5-氯-2-羟基-4-甲基苯基)-3-苯基-1,3-丙二酮

Database IDs

• CAS Number: 5067-23-2
• MDL Number: MFCD00209561
• PubChem SID: 24866148; 162231052
• PubChem CID: 736164

CALCULATED PROPERTIES

• Acid pKa: 9.21381
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.641178
• LogD (pH = 7.4): 4.634661
• Log P: 4.6412616
• Molar Refractivity: 78.4489 cm^3
• Polarizability: 29.788286 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-123 °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: 98%
• Linear Formula: ClC6H2(OH)(CH3)COCH2COC6H5