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

• ChemBase ID: 139635
• Molecular Formular: C11H7N3O2
• Molecular Mass: 213.19218
• Monoisotopic Mass: 213.05382648
• SMILES: c1ccc2c(c1)nnn2C(=O)c1ccco1
• Canonical SMILES: O=C(n1nnc2c1cccc2)c1ccco1
• InChI: InChI=1S/C11H7N3O2/c15-11(10-6-3-7-16-10)14-9-5-2-1-4-8(9)12-13-14/h1-7H
• InChIKey: AFORMRZDGRLVBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-carbonyl)-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 1-(furan-2-carbonyl)-1,2,3-benzotriazole
• Synonyms: 1-(2-Furoyl)-1H-benzotriazole; 1-(2-呋喃甲酰基)-1H-苯并三唑

Database IDs

• CAS Number: 144223-33-6
• MDL Number: MFCD00452996
• PubChem SID: 24882345; 162233883
• PubChem CID: 792914

CALCULATED PROPERTIES

• Polar Surface Area: 60.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5355121
• LogD (pH = 7.4): 1.5355123
• Log P: 1.5355123
• Molar Refractivity: 56.3898 cm^3
• Polarizability: 22.121452 Å^3

PROPERTIES

Physical Property

• Melting Point: 165-169 °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): C11H7N3O2

DETAILS

Sigma Aldrich - 630799

Packaging
1 g in glass bottle