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

• ChemBase ID: 152985
• Molecular Formular: C10H9ClO3
• Molecular Mass: 212.62966
• Monoisotopic Mass: 212.02402183
• SMILES: CC(=O)CC(=O)c1cc(ccc1O)Cl
• Canonical SMILES: CC(=O)CC(=O)c1cc(Cl)ccc1O
• InChI: InChI=1S/C10H9ClO3/c1-6(12)4-10(14)8-5-7(11)2-3-9(8)13/h2-3,5,13H,4H2,1H3
• InChIKey: DPZZGIRQJCKZAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-2-hydroxyphenyl)butane-1,3-dione
• IUPAC Traditional name: 1-(5-chloro-2-hydroxyphenyl)butane-1,3-dione
• Synonyms: 1-(5-Chloro-2-hydroxyphenyl)-1,3-butanedione; 1-(5-氯-2-羟基苯基)-1,3-丁二酮

Database IDs

• CAS Number: 65897-66-7
• MDL Number: MFCD00235254
• PubChem SID: 24878895; 162247126
• PubChem CID: 4577571

CALCULATED PROPERTIES

• Acid pKa: 8.341232
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.702602
• LogD (pH = 7.4): 2.6561635
• Log P: 2.7032266
• Molar Refractivity: 53.1417 cm^3
• Polarizability: 20.345526 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-116 °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

• Linear Formula: ClC6H3(OH)COCH2COCH3

DETAILS

Sigma Aldrich - 546429

Packaging
5 g in glass bottle