1-[(phenylsulfanyl)methyl]-1H-1,2,3-benzotriazole

• ChemBase ID: 146230
• Molecular Formular: C13H11N3S
• Molecular Mass: 241.31154
• Monoisotopic Mass: 241.06736837
• SMILES: c1ccc(cc1)SCn1c2ccccc2nn1
• Canonical SMILES: c1ccc(cc1)SCn1nnc2c1cccc2
• InChI: InChI=1S/C13H11N3S/c1-2-6-11(7-3-1)17-10-16-13-9-5-4-8-12(13)14-15-16/h1-9H,10H2
• InChIKey: OEGFHZKARGKVAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(phenylsulfanyl)methyl]-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 1-[(phenylsulfanyl)methyl]-1,2,3-benzotriazole
• Synonyms: 1-[(Phenylthio)methyl]-1H-benzotriazole; 1-[(苯基硫代)甲基]-1H-苯并三唑

Database IDs

• CAS Number: 111198-03-9
• MDL Number: MFCD00274643
• PubChem SID: 162240429; 24868306
• PubChem CID: 853751

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5002496
• LogD (pH = 7.4): 3.5002534
• Log P: 3.5002534
• Molar Refractivity: 81.2659 cm^3
• Polarizability: 28.295454 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-92 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: 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): C13H11N3S

DETAILS

Sigma Aldrich - 446920

Packaging
1 g in glass bottle
250 mg in glass bottle