1-(3-chlorophenyl)propane-1,2-dione

• ChemBase ID: 61821
• Molecular Formular: C9H7ClO2
• Molecular Mass: 182.60368
• Monoisotopic Mass: 182.01345714
• SMILES: C(=O)(C(=O)C)c1cc(ccc1)Cl
• Canonical SMILES: Clc1cccc(c1)C(=O)C(=O)C
• InChI: InChI=1S/C9H7ClO2/c1-6(11)9(12)7-3-2-4-8(10)5-7/h2-5H,1H3
• InChIKey: OXRBHYVHVKOEQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)propane-1,2-dione
• IUPAC Traditional name: 1-(3-chlorophenyl)propane-1,2-dione
• Synonyms: 1-(m-Chlorophenyl)-1,2-propanedione; 1-(3-Chlorophenyl)-1,2-propanedione; 1-(3'-Chlorophenyl)propane-1,2-dione

Database IDs

• CAS Number: 10557-17-2
• MDL Number: MFCD18379289
• PubChem SID: 162027560
• PubChem CID: 13585598

CALCULATED PROPERTIES

• Acid pKa: 16.905018
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4241576
• LogD (pH = 7.4): 2.4241576
• Log P: 2.4241576
• Molar Refractivity: 46.6116 cm^3
• Polarizability: 17.86632 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Clear Yellow Oil

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - C379645

A metabolite of Bupropion (B689625).