1,4-dibromo-2-isothiocyanatobenzene

• ChemBase ID: 8730
• Molecular Formular: C7H3Br2NS
• Molecular Mass: 292.97842
• Monoisotopic Mass: 290.8352941
• SMILES: c1(cc(c(cc1)Br)N=C=S)Br
• Canonical SMILES: Brc1ccc(cc1N=C=S)Br
• InChI: InChI=1S/C7H3Br2NS/c8-5-1-2-6(9)7(3-5)10-4-11/h1-3H
• InChIKey: JYMRVQQSUHKIST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dibromo-2-isothiocyanatobenzene
• IUPAC Traditional name: 1,4-dibromo-2-isothiocyanatobenzene
• Synonyms: 2,5-Dibromophenyl isothiocyanate

Database IDs

• CAS Number: 98041-67-9
• MDL Number: MFCD00041041
• PubChem SID: 160972037
• PubChem CID: 2758046

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.532576
• LogD (pH = 7.4): 4.532576
• Log P: 4.532576
• Molar Refractivity: 58.3665 cm^3
• Polarizability: 21.772766 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-51°C

Safety Information

• Storage Warning: IRRITANT, KEEP COLD, LACHRYMATOR
• TSCA Listed: false

Product Information

• Purity: 98%