2-chloro-1-(3-chloro-4-hydroxyphenyl)ethan-1-one

• ChemBase ID: 57422
• Molecular Formular: C8H6Cl2O2
• Molecular Mass: 205.03804
• Monoisotopic Mass: 203.97448479
• SMILES: c1c(cc(c(c1)O)Cl)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C8H6Cl2O2/c9-4-8(12)5-1-2-7(11)6(10)3-5/h1-3,11H,4H2
• InChIKey: YCAQBCPDPOPUMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(3-chloro-4-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(3-chloro-4-hydroxyphenyl)ethanone
• Synonyms: 2-Chloro-1-(3-chloro-4-hydroxyphenyl)ethanone

Database IDs

• CAS Number: 39066-18-7
• MDL Number: MFCD13173043
• PubChem SID: 162062185
• PubChem CID: 23191752

CALCULATED PROPERTIES

• Acid pKa: 6.222584
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.294028
• LogD (pH = 7.4): 1.2118412
• Log P: 2.3687165
• Molar Refractivity: 47.9997 cm^3
• Polarizability: 18.47822 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false