1-(thiophene-2-sulfonyl)-1H-1,2,3-benzotriazole

• ChemBase ID: 142344
• Molecular Formular: C10H7N3O2S2
• Molecular Mass: 265.31148
• Monoisotopic Mass: 264.99796848
• SMILES: c1ccc2c(c1)nnn2S(=O)(=O)c1cccs1
• Canonical SMILES: O=S(=O)(n1nnc2c1cccc2)c1cccs1
• InChI: InChI=1S/C10H7N3O2S2/c14-17(15,10-6-3-7-16-10)13-9-5-2-1-4-8(9)11-12-13/h1-7H
• InChIKey: LIOONDNEXQNNPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophene-2-sulfonyl)-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 1-(thiophene-2-sulfonyl)-1,2,3-benzotriazole
• Synonyms: 1-(2-Thienylsulfonyl)-1H-benzotriazole; 1-(2-噻吩磺酰基)-1H-苯并三唑

Database IDs

• CAS Number: 394245-72-8
• MDL Number: MFCD02656022
• PubChem SID: 162236574
• PubChem CID: 3812340

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1770933
• LogD (pH = 7.4): 2.1770942
• Log P: 2.1770942
• Molar Refractivity: 63.3441 cm^3
• Polarizability: 26.20708 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-144 °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

• Empirical Formula (Hill Notation): C10H7N3O2S2

DETAILS

Sigma Aldrich - 647357

Packaging
250 mg in glass bottle