1-(5-chloro-2-hydroxyphenyl)-3-phenylpropane-1,3-dione

• ChemBase ID: 136879
• Molecular Formular: C15H11ClO3
• Molecular Mass: 274.69904
• Monoisotopic Mass: 274.03967189
• SMILES: c1ccc(cc1)C(=O)CC(=O)c1cc(ccc1O)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)CC(=O)c1ccccc1)O
• InChI: InChI=1S/C15H11ClO3/c16-11-6-7-13(17)12(8-11)15(19)9-14(18)10-4-2-1-3-5-10/h1-8,17H,9H2
• InChIKey: VOVLKGWYQQCQHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5067-25-4
• MDL Number: MFCD00209562
• PubChem SID: 24866144; 162231146
• PubChem CID: 724088

CALCULATED PROPERTIES

• Acid pKa: 9.115918
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.127735
• LogD (pH = 7.4): 4.1195865
• Log P: 4.12784
• Molar Refractivity: 73.4077 cm^3
• Polarizability: 28.02708 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-110 °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: ClC6H3(OH)COCH2COC6H5