2-chloro-1-(2,3,4-trihydroxyphenyl)ethan-1-one

• ChemBase ID: 123556
• Molecular Formular: C8H7ClO4
• Molecular Mass: 202.59178
• Monoisotopic Mass: 202.00328638
• SMILES: c1(c(ccc(c1O)O)C(=O)CCl)O
• Canonical SMILES: ClCC(=O)c1ccc(c(c1O)O)O
• InChI: InChI=1S/C8H7ClO4/c9-3-6(11)4-1-2-5(10)8(13)7(4)12/h1-2,10,12-13H,3H2
• InChIKey: UTPCCKXIPAMQDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217909
• PubChem CID: 87066

CALCULATED PROPERTIES

• Acid pKa: 7.9417167
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8059853
• LogD (pH = 7.4): 1.698794
• Log P: 1.8075411
• Molar Refractivity: 47.1567 cm^3
• Polarizability: 17.861618 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true