(1,3-benzothiazol-2-ylsulfanyl)(tert-butyl)amine

• ChemBase ID: 302338
• Molecular Formular: C11H14N2S2
• Molecular Mass: 238.37226
• Monoisotopic Mass: 238.05984046
• SMILES: CC(C)(C)NSc1nc2ccccc2s1
• Canonical SMILES: CC(NSc1nc2c(s1)cccc2)(C)C
• InChI: InChI=1S/C11H14N2S2/c1-11(2,3)13-15-10-12-8-6-4-5-7-9(8)14-10/h4-7,13H,1-3H3
• InChIKey: IUJLOAKJZQBENM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,3-benzothiazol-2-ylsulfanyl)(tert-butyl)amine
• IUPAC Traditional name: (1,3-benzothiazol-2-ylsulfanyl)(tert-butyl)amine
• Synonyms: 2-(tert-Butylaminothio)benzothiazole; N-tert-Butyl-2-benzothiazolesulfenamide; N-叔丁基-2-苯并噻唑次磺酰胺

Database IDs

• CAS Number: 95-31-8
• EC Number: 202-409-1
• MDL Number: MFCD00022873
• Beilstein Number: 158370

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4026542
• LogD (pH = 7.4): 3.8615558
• Log P: 3.872089
• Molar Refractivity: 75.1913 cm^3
• Polarizability: 27.58802 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-110°C
• Flash Point: 165°C(329°F)
• Density: 1.290

Safety Information

• RTECS: DL6200000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 43-53
• Safety Statements: 24-37-61
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H317-H413
• GHS Precautionary statements: P280G-P262-P273

Product Information

• Purity: 97%

REFERENCES

• Accelerator in curing of natural and synthetic rubbers.