4-bromo-2-chloro-1-isothiocyanatobenzene

• ChemBase ID: 6833
• Molecular Formular: C7H3BrClNS
• Molecular Mass: 248.52742
• Monoisotopic Mass: 246.88580978
• SMILES: c1(c(cc(cc1)Br)Cl)N=C=S
• Canonical SMILES: S=C=Nc1ccc(cc1Cl)Br
• InChI: InChI=1S/C7H3BrClNS/c8-5-1-2-7(10-4-11)6(9)3-5/h1-3H
• InChIKey: GVTFIGQDTWPFTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 98041-69-1
• MDL Number: MFCD00041051
• PubChem SID: 160970140
• PubChem CID: 2735551

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.367868
• LogD (pH = 7.4): 4.3678684
• Log P: 4.3678684
• Molar Refractivity: 55.5485 cm^3
• Polarizability: 20.735804 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-44°C
• Boiling Point: 133-134°C/0.5mm; 134°C/0.5mm

Safety Information

• Storage Warning: KEEP COLD, LACHRYMATOR, TOXIC, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 98%