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

• ChemBase ID: 52053
• Molecular Formular: C9H8BrNS
• Molecular Mass: 242.13552
• Monoisotopic Mass: 240.95608226
• SMILES: c1(c(cc(cc1C)Br)C)N=C=S
• 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; 4-Bromo-2,6-dimethylphenyl isothiocyanate; 4-溴-2,6-二甲基苯基异硫氰酸酯

Database IDs

• CAS Number: 32265-82-0
• EC Number: 000-000-0
• MDL Number: MFCD00041088
• Beilstein Number: 6919644
• PubChem SID: 162056816
• 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; 77-82°C

Safety Information

• Storage Warning: IRRITANT-HARMFUL; 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: false; 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: 97%; 98%