2-bromo-4-fluoro-1-isothiocyanatobenzene

• ChemBase ID: 100481
• Molecular Formular: C7H3BrFNS
• Molecular Mass: 232.0728232
• Monoisotopic Mass: 230.91536032
• SMILES: Brc1c(ccc(c1)F)N=C=S
• Canonical SMILES: S=C=Nc1ccc(cc1Br)F
• InChI: InChI=1S/C7H3BrFNS/c8-6-3-5(9)1-2-7(6)10-4-11/h1-3H
• InChIKey: SSLVXFSUADEZBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-fluoro-1-isothiocyanatobenzene
• IUPAC Traditional name: 2-bromo-4-fluoro-1-isothiocyanatobenzene
• Synonyms: 2-Bromo-4-fluorophenyl isothiocyanate, tech.

Database IDs

• CAS Number: 175205-35-3
• MDL Number: MFCD00673194
• PubChem SID: 162086398
• PubChem CID: 2736332

CALCULATED PROPERTIES

• Molar Refractivity: 50.9601 cm^3
• Polarizability: 18.57309 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9065251
• LogD (pH = 7.4): 3.9065256
• Log P: 3.9065256

PROPERTIES

Safety Information

• Storage Warning: Toxic/Stench