1-(4-chloro-2-hydroxyphenyl)propan-1-one

• ChemBase ID: 79910
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: O=C(c1ccc(cc1O)Cl)CC
• Canonical SMILES: CCC(=O)c1ccc(cc1O)Cl
• InChI: InChI=1S/C9H9ClO2/c1-2-8(11)7-4-3-6(10)5-9(7)12/h3-5,12H,2H2,1H3
• InChIKey: PQDGSZQBDYECBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-2-hydroxyphenyl)propan-1-one
• IUPAC Traditional name: 1-(4-chloro-2-hydroxyphenyl)propan-1-one
• Synonyms: 1-(4-Chloro-2-hydroxyphenyl)propan-1-one

Database IDs

• CAS Number: 1127-97-5
• MDL Number: MFCD00218578
• PubChem SID: 162044673
• PubChem CID: 2775599

CALCULATED PROPERTIES

• Acid pKa: 9.388509
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1818528
• LogD (pH = 7.4): 3.1775064
• Log P: 3.1819086
• Molar Refractivity: 47.8734 cm^3
• Polarizability: 18.403435 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful