Cas no 120321-66-6 (1-Butyl-1,2,3-benzotriazole-5-carboxylic acid)

1-Butyl-1,2,3-benzotriazole-5-carboxylic acid structure
120321-66-6 structure
Product Name:1-Butyl-1,2,3-benzotriazole-5-carboxylic acid
CAS No:120321-66-6
MF:C11H13N3O2
MW:219.239822149277
CID:3038058
PubChem ID:10331019
Update Time:2025-04-21

1-Butyl-1,2,3-benzotriazole-5-carboxylic acid Chemical and Physical Properties

Names and Identifiers

    • 1-butyl-1H-benzotriazole-5-carboxylic acid
    • SCHEMBL6044071
    • XJQNSWOCRCXWHF-UHFFFAOYSA-N
    • BDBM50475635
    • BS-26303
    • 1-Butyl-1,2,3-benzotriazole-5-carboxylic acid
    • AKOS000210671
    • DTXSID101268977
    • 120321-66-6
    • CHEMBL202586
    • 1-Butyl-1,2,3-benzotriazole-5-carboxylicacid
    • 1-butylbenzotriazole-5-carboxylic Acid
    • Inchi: 1S/C11H13N3O2/c1-2-3-6-14-10-5-4-8(11(15)16)7-9(10)12-13-14/h4-5,7H,2-3,6H2,1H3,(H,15,16)
    • InChI Key: XJQNSWOCRCXWHF-UHFFFAOYSA-N
    • SMILES: OC(C1C=CC2=C(C=1)N=NN2CCCC)=O

Computed Properties

  • Exact Mass: 219.10100
  • Monoisotopic Mass: 219.100776666Da
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 4
  • Complexity: 260
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.1
  • Topological Polar Surface Area: 68?2

Experimental Properties

  • Density: 1.3±0.1 g/cm3
  • Boiling Point: 436.1±18.0 °C at 760 mmHg
  • Flash Point: 217.5±21.2 °C
  • PSA: 68.01000
  • LogP: 1.92960
  • Vapor Pressure: 0.0±1.1 mmHg at 25°C

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