1-(3,5-dichloro-2-hydroxyphenyl)propan-1-one

• ChemBase ID: 79912
• Molecular Formular: C9H8Cl2O2
• Molecular Mass: 219.06462
• Monoisotopic Mass: 217.99013486
• SMILES: O=C(c1cc(cc(c1O)Cl)Cl)CC
• Canonical SMILES: CCC(=O)c1cc(Cl)cc(c1O)Cl
• InChI: InChI=1S/C9H8Cl2O2/c1-2-8(12)6-3-5(10)4-7(11)9(6)13/h3-4,13H,2H2,1H3
• InChIKey: OYUBSDJHAZSFHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dichloro-2-hydroxyphenyl)propan-1-one
• IUPAC Traditional name: 1-(3,5-dichloro-2-hydroxyphenyl)propan-1-one
• Synonyms: 1-(3,5-dichloro-2-hydroxyphenyl)propan-1-one

Database IDs

• CAS Number: 18430-74-5
• MDL Number: MFCD00218580
• PubChem SID: 162044675
• PubChem CID: 736410

CALCULATED PROPERTIES

• Acid pKa: 8.142251
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7849731
• LogD (pH = 7.4): 3.7143807
• Log P: 3.7859533
• Molar Refractivity: 52.6782 cm^3
• Polarizability: 20.345442 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.71

Product Information

• Purity: 95%