1-(3-chloro-5-hydroxyphenyl)ethan-1-one

• ChemBase ID: 814585
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: C(=O)(C)c1cc(cc(c1)O)Cl
• Canonical SMILES: Oc1cc(Cl)cc(c1)C(=O)C
• InChI: InChI=1S/C8H7ClO2/c1-5(10)6-2-7(9)4-8(11)3-6/h2-4,11H,1H3
• InChIKey: WXXKYGKMYXTDQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-5-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-chloro-5-hydroxyphenyl)ethanone
• Synonyms: 1-(3-chloro-5-hydroxyphenyl)ethanone

Database IDs

• CAS Number: 23164-97-8

CALCULATED PROPERTIES

• Acid pKa: 8.183118
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8304789
• LogD (pH = 7.4): 1.7656207
• Log P: 1.8313727
• Molar Refractivity: 43.2465 cm^3
• Polarizability: 16.568893 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%