(4-chloro-3-nitrophenyl)(thiophen-2-yl)methanone

• ChemBase ID: 164484
• Molecular Formular: C11H6ClNO3S
• Molecular Mass: 267.68824
• Monoisotopic Mass: 266.97569174
• SMILES: c1csc(c1)C(=O)c1cc(c(cc1)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)C(=O)c1cccs1
• InChI: InChI=1S/C11H6ClNO3S/c12-8-4-3-7(6-9(8)13(15)16)11(14)10-2-1-5-17-10/h1-6H
• InChIKey: OELFHUHQZUESIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-3-nitrophenyl)(thiophen-2-yl)methanone
• IUPAC Traditional name: (4-chloro-3-nitrophenyl)(thiophen-2-yl)methanone
• Synonyms: 4-Chloro-3-nitrophenyl 2-thienyl Ketone; (4-Chloro-3-nitrophenyl)-(2-thienyl)methanone

Database IDs

• CAS Number: 31431-18-2
• PubChem SID: 162258619
• PubChem CID: 4206943

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8895092
• LogD (pH = 7.4): 3.8895092
• Log P: 3.8895092
• Molar Refractivity: 65.6529 cm^3
• Polarizability: 24.519815 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Light Yellow Leaflets
• Melting Point: 117-118°C