1,3,5-tribromo-2-isothiocyanatobenzene

• ChemBase ID: 52017
• Molecular Formular: C7H2Br3NS
• Molecular Mass: 371.87448
• Monoisotopic Mass: 368.74580607
• SMILES: c1(c(cc(cc1Br)Br)Br)N=C=S
• Canonical SMILES: S=C=Nc1c(Br)cc(cc1Br)Br
• InChI: InChI=1S/C7H2Br3NS/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-2H
• InChIKey: ACYYDRJUIUJDCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-tribromo-2-isothiocyanatobenzene
• IUPAC Traditional name: 1,3,5-tribromo-2-isothiocyanatobenzene
• Synonyms: 2,4,6-Tribromophenyl isothiocyanate

Database IDs

• CAS Number: 22134-11-8
• MDL Number: MFCD00041039
• PubChem SID: 162056780
• PubChem CID: 519921

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.3013287
• LogD (pH = 7.4): 5.301329
• Log P: 5.301329
• Molar Refractivity: 65.9893 cm^3
• Polarizability: 24.913055 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 106-110°C

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 98%