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

• ChemBase ID: 92287
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: O=C(c1c(cc(cc1)O)Cl)C
• Canonical SMILES: Oc1ccc(c(c1)Cl)C(=O)C
• InChI: InChI=1S/C8H7ClO2/c1-5(10)7-3-2-6(11)4-8(7)9/h2-4,11H,1H3
• InChIKey: LEQXWOPVKMSPDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-4-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-chloro-4-hydroxyphenyl)ethanone
• Synonyms: 1-(2-Chloro-4-hydroxyphenyl)ethanone; 1-(2-Chloro-4-hydroxyphenyl)ethan-1-one; 4-Acetyl-3-chlorophenol; 2'-Chloro-4'-hydroxyacetophenone

Database IDs

• CAS Number: 68301-59-7
• MDL Number: MFCD00142709
• PubChem SID: 162078985
• PubChem CID: 12430340

CALCULATED PROPERTIES

• Acid pKa: 7.1605697
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8220521
• LogD (pH = 7.4): 1.3995541
• Log P: 1.8313727
• Molar Refractivity: 43.2465 cm^3
• Polarizability: 16.582006 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110°C

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95+%