1,5-dibromo-3-fluoro-2-isothiocyanatobenzene

• ChemBase ID: 100338
• Molecular Formular: C7H2Br2FNS
• Molecular Mass: 310.9688832
• Monoisotopic Mass: 308.82587229
• SMILES: Brc1c(c(cc(c1)Br)F)N=C=S
• Canonical SMILES: S=C=Nc1c(F)cc(cc1Br)Br
• InChI: InChI=1S/C7H2Br2FNS/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-2H
• InChIKey: VDTMHXBNLSMARZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dibromo-3-fluoro-2-isothiocyanatobenzene
• IUPAC Traditional name: 1,5-dibromo-3-fluoro-2-isothiocyanatobenzene
• Synonyms: 2,4-Dibromo-6-fluorophenyl isothiocyanate 97%

Database IDs

• MDL Number: MFCD00832697
• PubChem SID: 162087372
• PubChem CID: 2736771

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.675278
• LogD (pH = 7.4): 4.675278
• Log P: 4.675278
• Molar Refractivity: 58.5829 cm^3
• Polarizability: 21.670805 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-51°C

Safety Information

• Storage Warning: Irritant/Stench