1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-benzotriazole

• ChemBase ID: 149635
• Molecular Formular: C12H16N4O
• Molecular Mass: 232.28164
• Monoisotopic Mass: 232.13241115
• SMILES: c1ccc2c(c1)nnn2CCN1CCOCC1
• Canonical SMILES: O1CCN(CC1)CCn1nnc2c1cccc2
• InChI: InChI=1S/C12H16N4O/c1-2-4-12-11(3-1)13-14-16(12)6-5-15-7-9-17-10-8-15/h1-4H,5-10H2
• InChIKey: ZWPLZUXFENZGRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 1-[2-(morpholin-4-yl)ethyl]-1,2,3-benzotriazole
• Synonyms: [1-(4-Morpholinyl)ethyl]benzotriazole, mixture of Bt1 and Bt2 isomers; [1-(4-吗啉基)乙基]苯并三唑，Bt1 和 Bt2 异构体混合物

Database IDs

• CAS Number: 127865-14-9
• MDL Number: MFCD00963800
• PubChem SID: 162243798; 24870416
• PubChem CID: 1519343

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.1516213
• LogD (pH = 7.4): 1.1147863
• Log P: 1.2251023
• Molar Refractivity: 76.3677 cm^3
• Polarizability: 26.229048 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 134.6 °F; 57 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Impurities: 0.5% ethyl alcohol; 10% benzotriazole
• Empirical Formula (Hill Notation): C12H16N4O

DETAILS

Sigma Aldrich - 467499

Packaging
250 mg in glass bottle