2-chloro-1-(2,4-dihydroxyphenyl)ethan-1-one

• ChemBase ID: 18347
• Molecular Formular: C8H7ClO3
• Molecular Mass: 186.59238
• Monoisotopic Mass: 186.00837176
• SMILES: c1(c(cc(cc1)O)O)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1ccc(cc1O)O
• InChI: InChI=1S/C8H7ClO3/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3,10-11H,4H2
• InChIKey: PKYLMJSVVVYYRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(2,4-dihydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(2,4-dihydroxyphenyl)ethanone
• Synonyms: 2-Chloro-1-(2,4-dihydroxy-phenyl)-ethanone; 2-Chloro-2',4'-dihydroxyacetophenone; 2-Chloro-1-(2,4-dihydroxyphenyl)ethan-1-one; 2,4-Dihydroxyphenacyl chloride; 2-chloro-1-(2,4-dihydroxyphenyl)ethanone; 2-chloro-1-(2,4-dihydroxyphenyl)ethan-1-one

Database IDs

• CAS Number: 25015-92-3
• MDL Number: MFCD03964730
• PubChem SID: 160981654
• PubChem CID: 2384686

CALCULATED PROPERTIES

• Acid pKa: 7.838511
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.109133
• LogD (pH = 7.4): 1.9772347
• Log P: 2.1111064
• Molar Refractivity: 45.1758 cm^3
• Polarizability: 17.181606 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 1.523

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%