1-(1H-1,2,3-benzotriazol-1-yl)-3-chloropropan-2-one

• ChemBase ID: 64795
• Molecular Formular: C9H8ClN3O
• Molecular Mass: 209.63232
• Monoisotopic Mass: 209.03558957
• SMILES: c1ccc2c(c1)n(nn2)CC(=O)CCl
• Canonical SMILES: ClCC(=O)Cn1nnc2c1cccc2
• InChI: InChI=1S/C9H8ClN3O/c10-5-7(14)6-13-9-4-2-1-3-8(9)11-12-13/h1-4H,5-6H2
• InChIKey: INRLHOWDOGFXJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,2,3-benzotriazol-1-yl)-3-chloropropan-2-one
• IUPAC Traditional name: 1-(1,2,3-benzotriazol-1-yl)-3-chloropropan-2-one
• Synonyms: 1-Benzotriazol-1-yl-3-chloropropan-2-one

Database IDs

• CAS Number: 305851-04-1
• MDL Number: MFCD01823137
• PubChem SID: 162030534
• PubChem CID: 3442837

CALCULATED PROPERTIES

• Acid pKa: 15.682364
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.769907
• LogD (pH = 7.4): 1.7699108
• Log P: 1.7699109
• Molar Refractivity: 63.663 cm^3
• Polarizability: 21.194519 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90%