1-(morpholin-4-ylmethyl)-1H-1,2,3-benzotriazole

• ChemBase ID: 149857
• Molecular Formular: C11H14N4O
• Molecular Mass: 218.25506
• Monoisotopic Mass: 218.11676109
• SMILES: c1ccc2c(c1)nnn2CN1CCOCC1
• Canonical SMILES: O1CCN(CC1)Cn1nnc2c1cccc2
• InChI: InChI=1S/C11H14N4O/c1-2-4-11-10(3-1)12-13-15(11)9-14-5-7-16-8-6-14/h1-4H,5-9H2
• InChIKey: YZYQTUBWZGCDLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(morpholin-4-ylmethyl)-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 1-(morpholin-4-ylmethyl)-1,2,3-benzotriazole
• Synonyms: (4-Morpholinylmethyl)benzotriazole, mixture of Bt1 and Bt2 isomers; (4-吗啉基甲基)苯并三唑，Bt1 和 Bt2 异构体混合物

Database IDs

• CAS Number: 5472-71-9
• EC Number: 226-813-2
• MDL Number: MFCD00188021
• PubChem SID: 24870418; 162244019
• PubChem CID: 79626

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7484107
• LogD (pH = 7.4): 1.3198183
• Log P: 1.3352033
• Molar Refractivity: 71.1772 cm^3
• Polarizability: 24.466234 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-107 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H14N4O

DETAILS

Sigma Aldrich - 467502

Packaging
1 g in glass bottle
250 mg in glass bottle