N-(1H-1,2,3-benzotriazol-1-ylmethyl)-N-methylaniline

• ChemBase ID: 150805
• Molecular Formular: C14H14N4
• Molecular Mass: 238.28776
• Monoisotopic Mass: 238.12184647
• SMILES: CN(Cn1c2ccccc2nn1)c1ccccc1
• Canonical SMILES: CN(c1ccccc1)Cn1nnc2c1cccc2
• InChI: InChI=1S/C14H14N4/c1-17(12-7-3-2-4-8-12)11-18-14-10-6-5-9-13(14)15-16-18/h2-10H,11H2,1H3
• InChIKey: VIBLZNXJYGXWHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,2,3-benzotriazol-1-ylmethyl)-N-methylaniline
• IUPAC Traditional name: N-(1,2,3-benzotriazol-1-ylmethyl)-N-methylaniline
• Synonyms: N-Methyl-N-phenylbenzotriazolemethanamine, mixture of Bt1 and Bt2 isomers; N-甲基-N-苯基苯并三唑甲胺，Bt1 和 Bt2 异构体混合物

Database IDs

• CAS Number: 15497-51-5
• MDL Number: MFCD00799563
• PubChem SID: 24870295; 162244965
• PubChem CID: 3526709

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4448204
• LogD (pH = 7.4): 3.444824
• Log P: 3.444824
• Molar Refractivity: 82.6012 cm^3
• Polarizability: 28.227425 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-70 °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

• Empirical Formula (Hill Notation): C14H14N4

DETAILS

Sigma Aldrich - 465623

Packaging
1 g in glass bottle