2-bromo-1-isothiocyanato-4-methylbenzene

• ChemBase ID: 302150
• Molecular Formular: C8H6BrNS
• Molecular Mass: 228.10894
• Monoisotopic Mass: 226.9404322
• SMILES: Cc1ccc(c(c1)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; 2-溴-4-甲基苯基 异硫氰酸酯

Database IDs

• CAS Number: 19241-39-5
• EC Number: 000-000-0
• MDL Number: MFCD00041040
• Beilstein Number: 2717454

CALCULATED PROPERTIES

• 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
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 119-120°C/0.5mm
• Density: 1.520
• Refractive Index: 1.6690

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2922
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98%