(1H-1,2,3-benzotriazol-1-ylmethyl)dimethylamine

• ChemBase ID: 150814
• Molecular Formular: C9H12N4
• Molecular Mass: 176.21838
• Monoisotopic Mass: 176.1061964
• SMILES: CN(C)Cn1c2ccccc2nn1
• Canonical SMILES: CN(Cn1nnc2c1cccc2)C
• InChI: InChI=1S/C9H12N4/c1-12(2)7-13-9-6-4-3-5-8(9)10-11-13/h3-6H,7H2,1-2H3
• InChIKey: QABYBLFTBSCYHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-1,2,3-benzotriazol-1-ylmethyl)dimethylamine
• IUPAC Traditional name: (1,2,3-benzotriazol-1-ylmethyl)dimethylamine
• Synonyms: N,N-Dimethylbenzotriazolemethanamine, mixture of Bt1 and Bt2 isomers; N,N-二甲基苯并三唑甲胺，Bt1 和 Bt2 异构体混合物

Database IDs

• CAS Number: 1210522-68-1
• PubChem SID: 24870293; 162244974
• PubChem CID: 825297

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7419106
• LogD (pH = 7.4): 0.99316496
• Log P: 1.5537037
• Molar Refractivity: 62.1027 cm^3
• Polarizability: 20.841434 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-103 °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%
• Impurities: <25% N,N-Dimethyl-2H-benzotriazole-2-methanamine
• Empirical Formula (Hill Notation): C9H12N4

DETAILS

Sigma Aldrich - 465607

Packaging
1 g in glass bottle
250 mg in glass bottle
Application
Reactant for:
• Baylis-Hillman reaction1
• Cycloaddiion reactions2
• Aminoalkylation of cyclic and acyclic alkyl vinyl ethers3
• Thermolysis in aqueous formic acid4