1-(4-fluorobenzoyl)-1H-1,2,3-benzotriazole

• ChemBase ID: 134856
• Molecular Formular: C13H8FN3O
• Molecular Mass: 241.2205232
• Monoisotopic Mass: 241.06514011
• SMILES: c1ccc2c(c1)nnn2C(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)n1nnc2c1cccc2
• InChI: InChI=1S/C13H8FN3O/c14-10-7-5-9(6-8-10)13(18)17-12-4-2-1-3-11(12)15-16-17/h1-8H
• InChIKey: HQQCCQFFYVPHGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorobenzoyl)-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 1-(4-fluorobenzoyl)-1,2,3-benzotriazole
• Synonyms: 1-(4-Fluorobenzoyl)-1H-benzotriazole; 1-(4-氟苯甲酰基)-1H-苯并三唑

Database IDs

• MDL Number: MFCD00588377
• PubChem SID: 24882344; 162229132
• PubChem CID: 785793

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6179674
• LogD (pH = 7.4): 2.6179676
• Log P: 2.6179676
• Molar Refractivity: 64.2153 cm^3
• Polarizability: 24.898039 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-116 °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-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H8FN3O