1-(pyrrolidine-1-carbothioyl)-1H-1,2,3-benzotriazole

• ChemBase ID: 152106
• Molecular Formular: C11H12N4S
• Molecular Mass: 232.30478
• Monoisotopic Mass: 232.0782674
• SMILES: c1ccc2c(c1)nnn2C(=S)N1CCCC1
• Canonical SMILES: S=C(n1nnc2c1cccc2)N1CCCC1
• InChI: InChI=1S/C11H12N4S/c16-11(14-7-3-4-8-14)15-10-6-2-1-5-9(10)12-13-15/h1-2,5-6H,3-4,7-8H2
• InChIKey: CVAUDFJIDMTIES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrrolidine-1-carbothioyl)-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 1-(pyrrolidine-1-carbothioyl)-1,2,3-benzotriazole
• Synonyms: 1-(1-Pyrrolidinylthioxomethyl)-1H-benzotriazole; Benzotriazol-1-ylpyrrolidin-1-ylmethanethione; 1-(1-吡咯烷基硫代甲基)-1H-苯骈三氮唑; 苯并三氮唑-1-基吡咯烷-1-基甲硫酮

Database IDs

• CAS Number: 690634-12-9
• MDL Number: MFCD05149022
• PubChem SID: 24884050; 162246251
• PubChem CID: 3790714

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0305645
• LogD (pH = 7.4): 2.030565
• Log P: 2.030565
• Molar Refractivity: 67.3304 cm^3
• Polarizability: 26.85471 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-155 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H12N4S

DETAILS

Sigma Aldrich - 654620

Packaging
500 mg in glass bottle
Application
New Benzotriazole Reagents
• Used as a thioacylating agent1