9-(1H-1,2,3-benzotriazol-1-ylmethyl)-9H-carbazole

• ChemBase ID: 148511
• Molecular Formular: C19H14N4
• Molecular Mass: 298.34126
• Monoisotopic Mass: 298.12184647
• SMILES: c1ccc2c(c1)c1ccccc1n2Cn1c2ccccc2nn1
• Canonical SMILES: c1ccc2c(c1)nnn2Cn1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C19H14N4/c1-4-10-17-14(7-1)15-8-2-5-11-18(15)22(17)13-23-19-12-6-3-9-16(19)20-21-23/h1-12H,13H2
• InChIKey: JWLQIMHJRKCIFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(1H-1,2,3-benzotriazol-1-ylmethyl)-9H-carbazole
• IUPAC Traditional name: 9-(1,2,3-benzotriazol-1-ylmethyl)carbazole
• Synonyms: 9-(1H-Benzotriazol-1-ylmethyl)-9H-carbazole; 9-(1H-苯并三唑-1-基甲基)-9H-咔唑

Database IDs

• CAS Number: 124337-34-4
• MDL Number: MFCD00216631
• PubChem SID: 24867417; 162242686
• PubChem CID: 4519736

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6780925
• LogD (pH = 7.4): 4.678096
• Log P: 4.678096
• Molar Refractivity: 100.4835 cm^3
• Polarizability: 38.058407 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190-193 °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: 96%
• Empirical Formula (Hill Notation): C19H14N4

DETAILS

Sigma Aldrich - 438030

Packaging
1 g in glass bottle