2,3-dichloro-4-(thiophene-2-carbonyl)phenol

• ChemBase ID: 167117
• Molecular Formular: C11H6Cl2O2S
• Molecular Mass: 273.13514
• Monoisotopic Mass: 271.94655579
• SMILES: c1ccc(s1)C(=O)c1c(c(c(cc1)O)Cl)Cl
• Canonical SMILES: Oc1ccc(c(c1Cl)Cl)C(=O)c1cccs1
• InChI: InChI=1S/C11H6Cl2O2S/c12-9-6(3-4-7(14)10(9)13)11(15)8-2-1-5-16-8/h1-5,14H
• InChIKey: PPDIALCNVFLTST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-4-(thiophene-2-carbonyl)phenol
• IUPAC Traditional name: 2,3-dichloro-4-(thiophene-2-carbonyl)phenol
• Synonyms: (2,3-Dichloro-4-hydroxyphenyl)-2-thienyl-methanone; 2,3-Dichloro-4-hydroxyphenyl 2-Thienyl Ketone; ANP 4037; (2,3-Dichloro-4-oxyphenyl)-2-thienylmethanone

Database IDs

• CAS Number: 40180-03-8
• PubChem SID: 162261250
• PubChem CID: 9970501

CALCULATED PROPERTIES

• Acid pKa: 5.7506776
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0584354
• LogD (pH = 7.4): 2.7245762
• Log P: 4.2500043
• Molar Refractivity: 65.1139 cm^3
• Polarizability: 25.14755 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Light Brown Solid
• Melting Point: 140-142°C

Safety Information

• Storage Condition: -20°C Freezer