1-(2-chloro-6-hydroxyphenyl)ethan-1-one

• ChemBase ID: 70674
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: C(=O)(C)c1c(cccc1O)Cl
• Canonical SMILES: CC(=O)c1c(O)cccc1Cl
• InChI: InChI=1S/C8H7ClO2/c1-5(10)8-6(9)3-2-4-7(8)11/h2-4,11H,1H3
• InChIKey: RUSSVKYJPIADHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-6-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-chloro-6-hydroxyphenyl)ethanone
• Synonyms: 1-(2-Chloro-6-hydroxyphenyl)ethanone; 1-(2-Chloro-6-hydroxyphenyl)ethan-1-one; 1-(2-Chloro-6-hydroxy-phenyl)-ethanone

Database IDs

• CAS Number: 55736-04-4
• MDL Number: MFCD00218550
• PubChem SID: 162036387
• PubChem CID: 593415

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 8.522939
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4809642
• LogD (pH = 7.4): 2.450073
• Log P: 2.4813726
• Molar Refractivity: 43.2465 cm^3
• Polarizability: 16.583693 Å^3
• Polar Surface Area: 37.3 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%