3-(chloromethyl)-3,4-dihydro-1,2,3-benzotriazin-4-one

• ChemBase ID: 229351
• Molecular Formular: C8H6ClN3O
• Molecular Mass: 195.60574
• Monoisotopic Mass: 195.01993951
• SMILES: n1(nnc2c(c1=O)cccc2)CCl
• Canonical SMILES: ClCn1nnc2c(c1=O)cccc2
• InChI: InChI=1S/C8H6ClN3O/c9-5-12-8(13)6-3-1-2-4-7(6)10-11-12/h1-4H,5H2
• InChIKey: DIBUQPIFKGWZDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-3,4-dihydro-1,2,3-benzotriazin-4-one
• IUPAC Traditional name: 3-(chloromethyl)-1,2,3-benzotriazin-4-one
• Synonyms: 3-Chloromethyl-3H-benzo[d][1,2,3]triazin-4-one

Database IDs

• CAS Number: 24310-41-6
• MDL Number: MFCD03954011
• PubChem SID: 164285261
• PubChem CID: 90462

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6264172
• LogD (pH = 7.4): 2.6264172
• Log P: 2.6264172
• Molar Refractivity: 52.7172 cm^3
• Polarizability: 17.858969 Å^3
• Polar Surface Area: 45.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 0.947

Product Information

• Purity: 95%