4-bromo-1-isothiocyanato-2-methylbenzene

• ChemBase ID: 87280
• Molecular Formular: C8H6BrNS
• Molecular Mass: 228.10894
• Monoisotopic Mass: 226.9404322
• SMILES: N(=C=S)c1c(cc(cc1)Br)C
• Canonical SMILES: S=C=Nc1ccc(cc1C)Br
• InChI: InChI=1S/C8H6BrNS/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3
• InChIKey: YASXCQRGYJGIKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-isothiocyanato-2-methylbenzene
• IUPAC Traditional name: 4-bromo-1-isothiocyanato-2-methylbenzene
• Synonyms: 4-Bromo-2-methylphenyl isothiocyanate; 4-Bromo-2-methylphenyl isothiocyanate; 4-溴-2-甲基苯基硫代异氰酸酯

Database IDs

• CAS Number: 16241-38-4; 19241-38-4
• EC Number: 242-907-6
• MDL Number: MFCD00041087
• Beilstein Number: 2717248
• PubChem SID: 162074391
• PubChem CID: 87977

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.277243
• LogD (pH = 7.4): 4.277245
• Log P: 4.277245
• Molar Refractivity: 55.7849 cm^3
• Polarizability: 20.510872 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-46°C; 45-46°C
• Boiling Point: 129-130°C/3mm; 130°C/3mm

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2923
• 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%