1-bromo-2-chloro-4-isothiocyanatobenzene

• ChemBase ID: 89233
• Molecular Formular: C7H3BrClNS
• Molecular Mass: 248.52742
• Monoisotopic Mass: 246.88580978
• SMILES: N(=C=S)c1cc(c(cc1)Br)Cl
• Canonical SMILES: S=C=Nc1ccc(c(c1)Cl)Br
• InChI: InChI=1S/C7H3BrClNS/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H
• InChIKey: NYJNWHXQEZOISL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-chloro-4-isothiocyanatobenzene
• IUPAC Traditional name: 1-bromo-2-chloro-4-isothiocyanatobenzene
• Synonyms: 4-Bromo-3-chlorophenyl isothiocyanate

Database IDs

• CAS Number: 32118-33-5
• MDL Number: MFCD00041071
• PubChem SID: 162076115
• PubChem CID: 36067

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3678675
• LogD (pH = 7.4): 4.3678684
• Log P: 4.3678684
• Molar Refractivity: 55.5485 cm^3
• Polarizability: 20.730764 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true