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

• ChemBase ID: 110177
• Molecular Formular: C7H2Br2FNO
• Molecular Mass: 294.9032832
• Monoisotopic Mass: 292.84871591
• SMILES: Fc1cc(Br)c(N=C=O)c(Br)c1
• Canonical SMILES: O=C=Nc1c(Br)cc(cc1Br)F
• InChI: InChI=1S/C7H2Br2FNO/c8-5-1-4(10)2-6(9)7(5)11-3-12/h1-2H
• InChIKey: NYPBOWHIPOBXBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibromo-5-fluoro-2-isocyanatobenzene
• IUPAC Traditional name: 1,3-dibromo-5-fluoro-2-isocyanatobenzene
• Synonyms: 2,6-DIBROMO-4-FLUOROPHENYL ISOCYANATE

Database IDs

• CAS Number: 76393-18-5
• PubChem SID: 162096372
• PubChem CID: 4304158

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5630085
• LogD (pH = 7.4): 3.5630085
• Log P: 3.5630085
• Molar Refractivity: 50.592 cm^3
• Polarizability: 18.633425 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05214020

MP Biomedicals Rare Chemical collection