diethyl 4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl phosphate

• ChemBase ID: 87200
• Molecular Formular: C11H14N3O5P
• Molecular Mass: 299.219721
• Monoisotopic Mass: 299.06710719
• SMILES: n1nn(c(=O)c2ccccc12)OP(=O)(OCC)OCC
• Canonical SMILES: CCOP(=O)(On1nnc2c(c1=O)cccc2)OCC
• InChI: InChI=1S/C11H14N3O5P/c1-3-17-20(16,18-4-2)19-14-11(15)9-7-5-6-8-10(9)12-13-14/h5-8H,3-4H2,1-2H3
• InChIKey: AJDPNPAGZMZOMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl 4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl phosphate
• IUPAC Traditional name: diethyl 4-oxo-1,2,3-benzotriazin-3-yl phosphate
• Synonyms: 3-(Diethoxyphosphoryloxy)-1,2,3-benzotriazin-4(3H)-one; DEPBT; 3-(Diethoxyphosphoryloxy)-1,2,3-benzotriazin-4(3H)-one; 3-Diethoxyphosphoryloxy-1,2,3-benzotriazin-4(3H)-one; Diethyl (4-oxobenzo[d][1,2,3]triazin-3(4H)-yl) phosphate; 3-(二乙氧基磷酰氧基)-1,2,3-苯并三嗪-4-酮; 3-(二乙氧基磷酰氧基)-1,2,3-苯并三嗪-4(3H)-酮

Database IDs

• CAS Number: 165534-43-0
• MDL Number: MFCD01236967
• PubChem SID: 24873005; 162074316
• PubChem CID: 4293995

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8335414
• LogD (pH = 7.4): 2.8335414
• Log P: 2.8335414
• Molar Refractivity: 74.2804 cm^3
• Polarizability: 27.041191 Å^3
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-76°C; 72-75 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C11H14N3O5P

DETAILS

Sigma Aldrich - 495964

Packaging
5 g in glass bottle