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

• ChemBase ID: 151061
• Molecular Formular: C13H12N4
• Molecular Mass: 224.26118
• Monoisotopic Mass: 224.1061964
• SMILES: c1ccc(cc1)NCn1c2ccccc2nn1
• Canonical SMILES: c1ccc(cc1)NCn1nnc2c1cccc2
• InChI: InChI=1S/C13H12N4/c1-2-6-11(7-3-1)14-10-17-13-9-5-4-8-12(13)15-16-17/h1-9,14H,10H2
• InChIKey: XEZLZOGOVRJQMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 62001-29-0
• MDL Number: MFCD00160026
• PubChem SID: 24870294; 162245220
• PubChem CID: 569724

CALCULATED PROPERTIES

• Acid pKa: 15.795195
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8094823
• LogD (pH = 7.4): 2.8095572
• Log P: 2.8095582
• Molar Refractivity: 78.3664 cm^3
• Polarizability: 26.381624 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-143 °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): C13H12N4

DETAILS

Sigma Aldrich - 465615

Packaging
1 g in glass bottle
250 mg in glass bottle