1-(3,4-dichloro-2-hydroxyphenyl)propan-1-one

• ChemBase ID: 271001
• Molecular Formular: C9H8Cl2O2
• Molecular Mass: 219.06462
• Monoisotopic Mass: 217.99013486
• SMILES: c1(c(ccc(c1Cl)Cl)C(=O)CC)O
• Canonical SMILES: CCC(=O)c1ccc(c(c1O)Cl)Cl
• InChI: InChI=1S/C9H8Cl2O2/c1-2-7(12)5-3-4-6(10)8(11)9(5)13/h3-4,13H,2H2,1H3
• InChIKey: GTXATAAOUWENOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dichloro-2-hydroxyphenyl)propan-1-one
• IUPAC Traditional name: 1-(3,4-dichloro-2-hydroxyphenyl)propan-1-one
• Synonyms: 1-(3,4-dichloro-2-hydroxyphenyl)propan-1-one

Database IDs

• MDL Number: MFCD17977049
• PubChem SID: 164326911
• PubChem CID: 50987811

CALCULATED PROPERTIES

• Acid pKa: 8.01741
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7846477
• LogD (pH = 7.4): 3.6930058
• Log P: 3.7859533
• Molar Refractivity: 52.6782 cm^3
• Polarizability: 20.380192 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 3.59

Product Information

• Purity: 95%