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

• ChemBase ID: 139636
• Molecular Formular: C11H7N3OS
• Molecular Mass: 229.25778
• Monoisotopic Mass: 229.03098286
• SMILES: c1ccc2c(c1)nnn2C(=O)c1cccs1
• Canonical SMILES: O=C(n1nnc2c1cccc2)c1cccs1
• InChI: InChI=1S/C11H7N3OS/c15-11(10-6-3-7-16-10)14-9-5-2-1-4-8(9)12-13-14/h1-7H
• InChIKey: NPHXTBJFXYNMCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophene-2-carbonyl)-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 1-(thiophene-2-carbonyl)-1,2,3-benzotriazole
• Synonyms: 1-(2-Thienylcarbonyl)-1H-benzotriazole; 1-(2-噻吩基羰基)-1H-苯并三唑

Database IDs

• CAS Number: 301164-69-2
• MDL Number: MFCD00583990
• PubChem SID: 24882343; 162233884
• PubChem CID: 746502

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3881469
• LogD (pH = 7.4): 2.388147
• Log P: 2.388147
• Molar Refractivity: 60.8888 cm^3
• Polarizability: 23.918741 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-179 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H7N3OS

DETAILS

Sigma Aldrich - 630772

Packaging
1 g in glass bottle