4-butyl-1-isothiocyanato-2-methylbenzene

• ChemBase ID: 295525
• Molecular Formular: C12H15NS
• Molecular Mass: 205.3192
• Monoisotopic Mass: 205.09252049
• SMILES: CCCCc1ccc(c(c1)C)N=C=S
• Canonical SMILES: CCCCc1ccc(c(c1)C)N=C=S
• InChI: InChI=1S/C12H15NS/c1-3-4-5-11-6-7-12(13-9-14)10(2)8-11/h6-8H,3-5H2,1-2H3
• InChIKey: BJMLHJJEHDPCKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-1-isothiocyanato-2-methylbenzene
• IUPAC Traditional name: 4-butyl-1-isothiocyanato-2-methylbenzene
• Synonyms: p-n-Butyl-o-tolyl isothiocyanate; 4-n-Butyl-2-methylphenyl isothiocyanate; 4-正丁基-2-甲基苯基硫代异氰酸酯

Database IDs

• CAS Number: 175205-37-5
• MDL Number: MFCD00276966
• PubChem SID: 180681056
• PubChem CID: 7020482

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.355617
• LogD (pH = 7.4): 5.35562
• Log P: 5.35562
• Molar Refractivity: 67.0063 cm^3
• Polarizability: 25.134344 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

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: 95%