1-bromo-4-fluoro-2-isothiocyanatobenzene

• ChemBase ID: 96353
• Molecular Formular: C7H3BrFNS
• Molecular Mass: 232.0728232
• Monoisotopic Mass: 230.91536032
• SMILES: N(=C=S)c1cc(ccc1Br)F
• Canonical SMILES: Fc1cc(N=C=S)c(cc1)Br
• InChI: InChI=1S/C7H3BrFNS/c8-6-2-1-5(9)3-7(6)10-4-11/h1-3H
• InChIKey: LPYALAIWRFVCHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-fluoro-2-isothiocyanatobenzene
• IUPAC Traditional name: 1-bromo-4-fluoro-2-isothiocyanatobenzene
• Synonyms: 2-bromo-5-fluorophenyl isothiocyanate

Database IDs

• CAS Number: 175205-35-3
• MDL Number: MFCD00276607
• PubChem SID: 162083002
• PubChem CID: 3739982

CALCULATED PROPERTIES

• Polarizability: 18.573433 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): 3.9065254
• LogD (pH = 7.4): 3.9065256
• Log P: 3.9065256
• Molar Refractivity: 50.9601 cm^3

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: TECH