2-chloro-1-(2,5-dibromothiophen-3-yl)ethan-1-one

• ChemBase ID: 245792
• Molecular Formular: C6H3Br2ClOS
• Molecular Mass: 318.41342
• Monoisotopic Mass: 315.7959874
• SMILES: c1(c(sc(c1)Br)Br)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1cc(sc1Br)Br
• InChI: InChI=1S/C6H3Br2ClOS/c7-5-1-3(4(10)2-9)6(8)11-5/h1H,2H2
• InChIKey: ICLXHVWADVHPDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(2,5-dibromothiophen-3-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(2,5-dibromothiophen-3-yl)ethanone
• Synonyms: 2-chloro-1-(2,5-dibromothien-3-yl)ethanone

Database IDs

• CAS Number: 69746-86-7
• MDL Number: MFCD06660758
• PubChem SID: 164301702
• PubChem CID: 4961869

CALCULATED PROPERTIES

• Acid pKa: 14.33659
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7181764
• LogD (pH = 7.4): 3.7181761
• Log P: 3.7181764
• Molar Refractivity: 51.8852 cm^3
• Polarizability: 20.906736 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.997

Product Information

• Purity: 95%