5-bromo-2-isothiocyanato-1,3-dimethylbenzene

• ChemBase ID: 89249
• Molecular Formular: C9H8BrNS
• Molecular Mass: 242.13552
• Monoisotopic Mass: 240.95608226
• SMILES: Brc1cc(c(c(c1)C)N=C=S)C
• Canonical SMILES: S=C=Nc1c(C)cc(cc1C)Br
• InChI: InChI=1S/C9H8BrNS/c1-6-3-8(10)4-7(2)9(6)11-5-12/h3-4H,1-2H3
• InChIKey: CAANWLMQHPUROR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-isothiocyanato-1,3-dimethylbenzene
• IUPAC Traditional name: 5-bromo-2-isothiocyanato-1,3-dimethylbenzene
• Synonyms: 4-Bromo-2,6-dimethylphenyl isothiocyanate

Database IDs

• CAS Number: 32265-82-0
• MDL Number: MFCD00041088
• PubChem SID: 162076131
• PubChem CID: 522642

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7906637
• LogD (pH = 7.4): 4.7906666
• Log P: 4.7906666
• Molar Refractivity: 60.8261 cm^3
• Polarizability: 22.265224 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-80°C