(2,3-dichloro-4-methoxyphenyl)(thiophen-2-yl)methanone

• ChemBase ID: 167083
• Molecular Formular: C12H8Cl2O2S
• Molecular Mass: 287.16172
• Monoisotopic Mass: 285.96220586
• SMILES: c1c(c(c(c(c1)OC)Cl)Cl)C(=O)c1sccc1
• Canonical SMILES: COc1ccc(c(c1Cl)Cl)C(=O)c1cccs1
• InChI: InChI=1S/C12H8Cl2O2S/c1-16-8-5-4-7(10(13)11(8)14)12(15)9-3-2-6-17-9/h2-6H,1H3
• InChIKey: LPOFCDCHMSXJDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dichloro-4-methoxyphenyl)(thiophen-2-yl)methanone
• IUPAC Traditional name: (2,3-dichloro-4-methoxyphenyl)(thiophen-2-yl)methanone
• Synonyms: 2,3-Dichloro-4-methoxyphenyl 2-thienyl Ketone; (2,3-Dichloro-4-methoxyphenyl)-2-thienylmethanone

Database IDs

• CAS Number: 40180-05-0
• PubChem SID: 162261216
• PubChem CID: 13611465

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3958983
• LogD (pH = 7.4): 4.3958983
• Log P: 4.3958983
• Molar Refractivity: 69.5962 cm^3
• Polarizability: 27.041454 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-White to Pale-Green Solid
• Melting Point: 103-105°C

Safety Information

• Storage Condition: Refrigerator