2-bromo-1-isothiocyanato-4-methylbenzene

• ChemBase ID: 51944
• Molecular Formular: C8H6BrNS
• Molecular Mass: 228.10894
• Monoisotopic Mass: 226.9404322
• SMILES: c1(c(cc(cc1)C)Br)N=C=S
• Canonical SMILES: S=C=Nc1ccc(cc1Br)C
• InChI: InChI=1S/C8H6BrNS/c1-6-2-3-8(10-5-11)7(9)4-6/h2-4H,1H3
• InChIKey: DQXSCOWMTPPFCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-isothiocyanato-4-methylbenzene
• IUPAC Traditional name: 2-bromo-1-isothiocyanato-4-methylbenzene
• Synonyms: 2-Bromo-4-methylphenyl isothiocyanate

Database IDs

• CAS Number: 19241-39-5
• MDL Number: MFCD00041040
• PubChem SID: 162056707
• PubChem CID: 140506

CALCULATED PROPERTIES

• 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): 4.2772446
• LogD (pH = 7.4): 4.277245
• Log P: 4.277245
• Molar Refractivity: 55.7849 cm^3
• Polarizability: 20.516157 Å^3

PROPERTIES

Physical Property

• Boiling Point: 120°C/0.5mm
• Density: 1.52

Safety Information

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

Product Information

• Purity: 99%