2-(cyanosulfanyl)-1-(2,4-dichlorophenyl)ethan-1-one

• ChemBase ID: 44297
• Molecular Formular: C9H5Cl2NOS
• Molecular Mass: 246.1131
• Monoisotopic Mass: 244.94689015
• SMILES: c1(c(cc(cc1)Cl)Cl)C(=O)CSC#N
• Canonical SMILES: N#CSCC(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C9H5Cl2NOS/c10-6-1-2-7(8(11)3-6)9(13)4-14-5-12/h1-3H,4H2
• InChIKey: XYNNFKLKIQXPHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyanosulfanyl)-1-(2,4-dichlorophenyl)ethan-1-one
• IUPAC Traditional name: 2-(cyanosulfanyl)-1-(2,4-dichlorophenyl)ethanone
• Synonyms: 2-(2,4-Dichlorophenyl)-2-oxoethyl thiocyanate

Database IDs

• CAS Number: 125488-14-4
• MDL Number: MFCD03453108
• PubChem SID: 162049060
• PubChem CID: 14397604

CALCULATED PROPERTIES

• Acid pKa: 12.884434
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.02174
• LogD (pH = 7.4): 3.0217385
• Log P: 3.02174
• Molar Refractivity: 59.6571 cm^3
• Polarizability: 22.689167 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102 °C; 100-102°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%