1-(3-chloro-2-hydroxyphenyl)ethan-1-one

• ChemBase ID: 79536
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: O=C(c1cccc(c1O)Cl)C
• Canonical SMILES: CC(=O)c1cccc(c1O)Cl
• InChI: InChI=1S/C8H7ClO2/c1-5(10)6-3-2-4-7(9)8(6)11/h2-4,11H,1H3
• InChIKey: GBWVDQBTXFIIJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-2-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-chloro-2-hydroxyphenyl)ethanone
• Synonyms: 1-(3-Chloro-2-hydroxyphenyl)ethan-1-one; 3'-Chloro-2'-hydroxyacetophenone; 1-(3-chloro-2-hydroxyphenyl)ethan-1-one; 3'-Chloro-2'-hydroxyacetophenone; 1-(3-Chloro-2-hydroxyphenyl)ethanone; 2'-Hydroxy-3-chloroacetophenone; 1-(3-Chloro-2-hydroxy-phenyl)-ethanone; 1-(3-Chloro-2-hydroxyphenyl)ethanone

Database IDs

• CAS Number: 3226-34-4
• MDL Number: MFCD00100492
• PubChem SID: 162044299
• PubChem CID: 593414

CALCULATED PROPERTIES

• Acid pKa: 7.651317
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4783442
• LogD (pH = 7.4): 2.2901278
• Log P: 2.4813726
• Molar Refractivity: 43.2465 cm^3
• Polarizability: 16.586756 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Solid
• Melting Point: 40°C; 48-50°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Harmful/Irritant/Store at -20°C

Product Information

• Purity: 95+%; 97%