(1E)-1,3-diphenyltriaz-1-ene

• ChemBase ID: 33397
• Molecular Formular: C12H11N3
• Molecular Mass: 197.23584
• Monoisotopic Mass: 197.09529737
• SMILES: N(=N\c1ccccc1)/Nc1ccccc1
• Canonical SMILES: c1ccc(cc1)N/N=N/c1ccccc1
• InChI: InChI=1S/C12H11N3/c1-3-7-11(8-4-1)13-15-14-12-9-5-2-6-10-12/h1-10H,(H,13,14)
• InChIKey: ALIFPGGMJDWMJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E)-1,3-diphenyltriaz-1-ene; 1,3-diphenyltriaz-1-ene
• IUPAC Traditional name: (1E)-1,3-diphenyltriaz-1-ene; 1,3-diphenyl-1-triazene
• Synonyms: (1E)-1,3-Diphenyltriaz-1-ene; 1,3-diphenyltriaz-1-ene; Diazoaminobenzene; 1,3-Diphenyltriazene

Database IDs

• CAS Number: 136-35-6
• EC Number: 205-240-1
• MDL Number: MFCD00003021
• PubChem SID: 160996704; 24846930
• PubChem CID: 8689

CALCULATED PROPERTIES

• Acid pKa: 19.171627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9220102
• LogD (pH = 7.4): 3.922015
• Log P: 3.9220152
• Molar Refractivity: 65.3833 cm^3
• Polarizability: 22.73485 Å^3
• Polar Surface Area: 36.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Boiling Point: 146 °C(lit.)
• Vapor Density: 6.8 (vs air)
• Hydrophobicity(logP): 3.77

Safety Information

• Storage Warning: IRRITANT
• RTECS: XY2625000
• European Hazard Symbols: Explosive (E); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 1-5-20/21/22-36/37/38
• Safety Statements: 15-26-27-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: 95%
• Linear Formula: C6H5NHN=NC6H5

DETAILS

Sigma Aldrich - 109665

Application
Diazoaminobenzene is an azo compound used as an intermediate, complexing agent, and polymer additive. DAAB is a manufacturing intermediate that metabolizes primarily to known carcinogens, benzene and aniline. DAAB has been identified as an impurity in a number of dyes and coloring agents.