1-4-bromo-2-fluorophenoxy-N,N-dimethylmethanethioamide

• ChemBase ID: 99553
• Molecular Formular: C9H9BrFNOS
• Molecular Mass: 278.1412632
• Monoisotopic Mass: 276.95722513
• SMILES: Brc1ccc(c(c1)F)OC(=S)N(C)C
• Canonical SMILES: Brc1ccc(c(c1)F)OC(=S)N(C)C
• InChI: InChI=1S/C9H9BrFNOS/c1-12(2)9(14)13-8-4-3-6(10)5-7(8)11/h3-5H,1-2H3
• InChIKey: ONIVRSHXEFYTEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-4-bromo-2-fluorophenoxy-N,N-dimethylmethanethioamide
• IUPAC Traditional name: 1-4-bromo-2-fluorophenoxy-N,N-dimethylmethanethioamide
• Synonyms: O-(4-Bromo-2-fluorophenyl) dimethylthiocarbamate 98%

Database IDs

• CAS Number: 190648-99-8
• MDL Number: MFCD09258772
• PubChem SID: 162085816
• PubChem CID: 26986036

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4956374
• LogD (pH = 7.4): 3.4956374
• Log P: 3.4956374
• Molar Refractivity: 61.4906 cm^3
• Polarizability: 23.63548 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant